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第六组黄苑 林则仁 谢志坚 王钦 张若曦
Outline
I Introduction
II Structure of polycrystalline graphene
III Transport properties
IV Perspectives
Typical films of graphene of wafer scale or larger size produced by CVD are polycrystalline----that is composed of single-crystalline domains of varying lattice orientation
Structure of polycrystalline graphene
1Topological defects
2Grain boundary energies and out-of-plane deformation
3Transformation of topological defects
Disclinations and dislocationsbull a
bull a
bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950
O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098
Transformation---climb and glide
Climb
Glide(StonendashWales transformation)
bull a
Transport properties
bull 1Experiment
bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Outline
I Introduction
II Structure of polycrystalline graphene
III Transport properties
IV Perspectives
Typical films of graphene of wafer scale or larger size produced by CVD are polycrystalline----that is composed of single-crystalline domains of varying lattice orientation
Structure of polycrystalline graphene
1Topological defects
2Grain boundary energies and out-of-plane deformation
3Transformation of topological defects
Disclinations and dislocationsbull a
bull a
bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950
O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098
Transformation---climb and glide
Climb
Glide(StonendashWales transformation)
bull a
Transport properties
bull 1Experiment
bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Typical films of graphene of wafer scale or larger size produced by CVD are polycrystalline----that is composed of single-crystalline domains of varying lattice orientation
Structure of polycrystalline graphene
1Topological defects
2Grain boundary energies and out-of-plane deformation
3Transformation of topological defects
Disclinations and dislocationsbull a
bull a
bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950
O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098
Transformation---climb and glide
Climb
Glide(StonendashWales transformation)
bull a
Transport properties
bull 1Experiment
bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Structure of polycrystalline graphene
1Topological defects
2Grain boundary energies and out-of-plane deformation
3Transformation of topological defects
Disclinations and dislocationsbull a
bull a
bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950
O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098
Transformation---climb and glide
Climb
Glide(StonendashWales transformation)
bull a
Transport properties
bull 1Experiment
bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Disclinations and dislocationsbull a
bull a
bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950
O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098
Transformation---climb and glide
Climb
Glide(StonendashWales transformation)
bull a
Transport properties
bull 1Experiment
bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
bull a
bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950
O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098
Transformation---climb and glide
Climb
Glide(StonendashWales transformation)
bull a
Transport properties
bull 1Experiment
bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
bull PHYSICAL REVIEW B 81 195420 111308820101113088 bull PhysRev78275 1950
O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098
Transformation---climb and glide
Climb
Glide(StonendashWales transformation)
bull a
Transport properties
bull 1Experiment
bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
O Lehtinen S Kurasch AV Krasheninnikov et al NATURE COMMUNICATIONS 2014 4 2098
Transformation---climb and glide
Climb
Glide(StonendashWales transformation)
bull a
Transport properties
bull 1Experiment
bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Transformation---climb and glide
Climb
Glide(StonendashWales transformation)
bull a
Transport properties
bull 1Experiment
bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Climb
Glide(StonendashWales transformation)
bull a
Transport properties
bull 1Experiment
bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Glide(StonendashWales transformation)
bull a
Transport properties
bull 1Experiment
bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Transport properties
bull 1Experiment
bull 2 Theory A Single GB phenomena B Cooperative GBs phenomena
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Experiment
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Experimental setup
1 DF-TEM2 In situ transport
measurement3 Subsequent Raman
AW Tsen L Brown MP Levendorf F Ghahari P Y Huang RW Havener CS Ruiz-Vargas DA Muller P Kim and J Park Science 336 1143 (2012)
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Transport phenomena ambiguities and discrepancies
inter-grainOtherwise intra-grainHigher electrical resistance
Enhance the conductance
Q Yu LA Jauregui W Wu R Colby J Tian Z Su H Cao Z Liu D Pandey D Wei TF Chung P Peng NP Guisnger EA Stach J Bao S Pei and YP Chen Nature Materials 10 443 (2011)
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Theory
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Single GB phenomena energy filter
grain boundaryElastic transmission conservation
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Single GB phenomena energy filter
119864119892 1 1119890119881
OV Yazyev and SG Louie Nature Materials 9 806 (2010)
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Single GB phenomena valley filter
Symmetry consideration
Ni (111)
J Lahiri Y Lin P Bozkurt II Oleynik and M Batzill Nature Nanotechnology 5 326 (2010)
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Valley filter a heuristic method valley index line defect Reflection operator symmetricanti-symmetric state valley polarization
1 2 No eh symmetry -gt evanescent waves amp not bipartite -gt odd number ring
D Gunlycke and CT White Physical Review Letters 106 136806 (2011)
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Single GB phenomena valley filter
1 Localized states at the line defect2 Structural resonance topological
resonance3 Resonance back-scattering by the
localized states
JH Chen G Autes N Alem F Gargiulo A Gautam M Linck C Kisielowski OV Yazyev SG Louie and A Zettl Physical Review B 89 121407(R) (2014)
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Cooperative GBs phenomena scaling properties
Real space order N quantum wave packet evolution techniques to compute the Kubo-Greenwood conductivity
local charge density deficiency (self doping) total DOS per carbon atomlocal DOS on carbon site
mean quadratic displacement of the wave packet at energy
1 Van Hove singularities2 Preserve e-h symmetry3 Distinct at CNP
DV Tuan J Kotakoski T Louvet F Ortmann JC Meyer and S Roche Nano Letters 13 1730(2013)
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Cooperative GBs phenomena scaling properties
1 2D diffusion coefficient where 2 Weak anti-localization -gt weak
localization -gt strong (Anderson) localization
3 Scaling properties etc
Semi-classical quantitiesElastic mean free path Semi-classical conductivity
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
experiment Optimizing large-scale growth processes for increasing the size of
single-crystalline graphene Tailoring graphene by means of purposefully introducing and
manipulating topological disorder Atomic-precision engineering of individual topological defects to
use them as components of new nanoscale devices
theory
Developing new tools for multiscale simulations of realistic models of polycrystalline 2D materials
Understanding the relations between the structural topological invariants of intrinsic defects and their effects on various properties
Perspective
Thanks for your attention
Thanks for your attention