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Title: Electron transport in graphene/graphene side-contact junction by plane-wave multiple-scattering method

Abstract

Electron transport in graphene is along the sheet but junction devices are often made by stacking different sheets together in a “side-contact” geometry which causes the current to flow perpendicular to the sheets within the device. Such geometry presents a challenge to first-principles transport methods. We solve this problem by implementing a plane-wave-based multiple-scattering theory for electron transport. In this study, this implementation improves the computational efficiency over the existing plane-wave transport code, scales better for parallelization over large number of nodes, and does not require the current direction to be along a lattice axis. As a first application, we calculate the tunneling current through a side-contact graphene junction formed by two separate graphene sheets with the edges overlapping each other. We find that transport properties of this junction depend strongly on the AA or AB stacking within the overlapping region as well as the vacuum gap between two graphene sheets. Finally, such transport behaviors are explained in terms of carbon orbital orientation, hybridization, and delocalization as the geometry is varied.

Authors:
 [1];  [1];  [2];  [1]
  1. Univ. of Florida, Gainesville, FL (United States). Dept. of Physics and Quantum Theory Project
  2. Univ. of Florida, Gainesville, FL (United States). Dept. of Physics and Quantum Theory Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences. Computer Science and Mathematics Division
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1265537
Alternate Identifier(s):
OSTI ID: 1183247
Grant/Contract Number:  
FG02-02ER45995
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 19; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING

Citation Formats

Li, Xiang-Guo, Chu, Iek-Heng, Zhang, X. -G., and Cheng, Hai-Ping. Electron transport in graphene/graphene side-contact junction by plane-wave multiple-scattering method. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.195442.
Li, Xiang-Guo, Chu, Iek-Heng, Zhang, X. -G., & Cheng, Hai-Ping. Electron transport in graphene/graphene side-contact junction by plane-wave multiple-scattering method. United States. https://doi.org/10.1103/PhysRevB.91.195442
Li, Xiang-Guo, Chu, Iek-Heng, Zhang, X. -G., and Cheng, Hai-Ping. Thu . "Electron transport in graphene/graphene side-contact junction by plane-wave multiple-scattering method". United States. https://doi.org/10.1103/PhysRevB.91.195442. https://www.osti.gov/servlets/purl/1265537.
@article{osti_1265537,
title = {Electron transport in graphene/graphene side-contact junction by plane-wave multiple-scattering method},
author = {Li, Xiang-Guo and Chu, Iek-Heng and Zhang, X. -G. and Cheng, Hai-Ping},
abstractNote = {Electron transport in graphene is along the sheet but junction devices are often made by stacking different sheets together in a “side-contact” geometry which causes the current to flow perpendicular to the sheets within the device. Such geometry presents a challenge to first-principles transport methods. We solve this problem by implementing a plane-wave-based multiple-scattering theory for electron transport. In this study, this implementation improves the computational efficiency over the existing plane-wave transport code, scales better for parallelization over large number of nodes, and does not require the current direction to be along a lattice axis. As a first application, we calculate the tunneling current through a side-contact graphene junction formed by two separate graphene sheets with the edges overlapping each other. We find that transport properties of this junction depend strongly on the AA or AB stacking within the overlapping region as well as the vacuum gap between two graphene sheets. Finally, such transport behaviors are explained in terms of carbon orbital orientation, hybridization, and delocalization as the geometry is varied.},
doi = {10.1103/PhysRevB.91.195442},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 19,
volume = 91,
place = {United States},
year = {Thu May 28 00:00:00 EDT 2015},
month = {Thu May 28 00:00:00 EDT 2015}
}

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Works referenced in this record:

The rise of graphene
journal, March 2007

  • Geim, A. K.; Novoselov, K. S.
  • Nature Materials, Vol. 6, Issue 3, p. 183-191
  • DOI: 10.1038/nmat1849

Graphene: Status and Prospects
journal, June 2009


Grains and grain boundaries in single-layer graphene atomic patchwork quilts
journal, January 2011

  • Huang, Pinshane Y.; Ruiz-Vargas, Carlos S.; van der Zande, Arend M.
  • Nature, Vol. 469, Issue 7330, p. 389-392
  • DOI: 10.1038/nature09718

Grain Boundary Mapping in Polycrystalline Graphene
journal, March 2011

  • Kim, Kwanpyo; Lee, Zonghoon; Regan, William
  • ACS Nano, Vol. 5, Issue 3, p. 2142-2146
  • DOI: 10.1021/nn1033423

Graphene Films with Large Domain Size by a Two-Step Chemical Vapor Deposition Process
journal, November 2010

  • Li, Xuesong; Magnuson, Carl W.; Venugopal, Archana
  • Nano Letters, Vol. 10, Issue 11
  • DOI: 10.1021/nl101629g

Cones, Pringles, and Grain Boundary Landscapes in Graphene Topology
journal, June 2010

  • Liu, Yuanyue; Yakobson, Boris I.
  • Nano Letters, Vol. 10, Issue 6
  • DOI: 10.1021/nl100988r

Electronic transport in polycrystalline graphene
journal, August 2010

  • Yazyev, Oleg V.; Louie, Steven G.
  • Nature Materials, Vol. 9, Issue 10, p. 806-809
  • DOI: 10.1038/nmat2830

Thermal transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations
journal, September 2011

  • Bagri, Akbar; Kim, Sang-Pil; Ruoff, Rodney S.
  • Nano Letters, Vol. 11, Issue 9
  • DOI: 10.1021/nl202118d

Electronic properties of grains and grain boundaries in graphene grown by chemical vapor deposition
journal, August 2011


Tailoring Electrical Transport Across Grain Boundaries in Polycrystalline Graphene
journal, May 2012


Topological defects in graphene: Dislocations and grain boundaries
journal, May 2010


Atomic Structure of Interconnected Few-Layer Graphene Domains
journal, August 2011

  • Robertson, Alex W.; Bachmatiuk, Alicja; Wu, Yimin A.
  • ACS Nano, Vol. 5, Issue 8
  • DOI: 10.1021/nn202051g

Field-Effect Tunneling Transistor Based on Vertical Graphene Heterostructures
journal, February 2012


Photo-switchable molecular monolayer anchored between highly transparent and flexible graphene electrodes
journal, May 2013

  • Seo, Sohyeon; Min, Misook; Lee, Sae Mi
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms2937

Spatial Variation of Currents and Fields Due to Localized Scatterers in Metallic Conduction
journal, July 1957

  • Landauer, R.
  • IBM Journal of Research and Development, Vol. 1, Issue 3
  • DOI: 10.1147/rd.13.0223

Symmetry of electrical conduction
journal, May 1988

  • Buttiker, M.
  • IBM Journal of Research and Development, Vol. 32, Issue 3
  • DOI: 10.1147/rd.323.0317

Electron conduction in molecular wires. I. A scattering formalism
journal, October 1994

  • Mujica, V.; Kemp, M.; Ratner, M. A.
  • The Journal of Chemical Physics, Vol. 101, Issue 8
  • DOI: 10.1063/1.468314

Ab initio modeling of quantum transport properties of molecular electronic devices
journal, June 2001


Density-functional method for nonequilibrium electron transport
journal, March 2002

  • Brandbyge, Mads; Mozos, José-Luis; Ordejón, Pablo
  • Physical Review B, Vol. 65, Issue 16, Article No. 165401
  • DOI: 10.1103/PhysRevB.65.165401

First-principles based matrix Green's function approach to molecular electronic devices: general formalism
journal, August 2002


Electronic structure and spin-dependent tunneling conductance under a finite bias
journal, April 2004


Ab initio pseudopotential method for the calculation of conductance in quantum wires
journal, January 1999


Defects, Quasibound States, and Quantum Conductance in Metallic Carbon Nanotubes
journal, March 2000


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Ballistic conductance of magnetic Co and Ni nanowires with ultrasoft pseudopotentials
journal, July 2004


Conductance through Multilayer Graphene Films
journal, September 2011

  • Kuroda, Marcelo A.; Tersoff, J.; Newns, Dennis M.
  • Nano Letters, Vol. 11, Issue 9
  • DOI: 10.1021/nl201436b

Magnetoresistive junctions based on epitaxial graphene and hexagonal boron nitride
journal, July 2009


Effect of Ferroelectricity on Electron Transport in Pt / BaTiO 3 / Pt Tunnel Junctions
journal, March 2007


Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: A density functional study
journal, April 2012

  • Sclauzero, Gabriele; Dal Corso, Andrea; Smogunov, Alexander
  • Physical Review B, Vol. 85, Issue 16
  • DOI: 10.1103/PhysRevB.85.165412

Layer KKR approach to Bloch-wave transmission and reflection: Application to spin-dependent tunneling
journal, February 1999


Large Discrete Resistance Jump at Grain Boundary in Copper Nanowire
journal, August 2010

  • Kim, Tae-Hwan; Zhang, X. -G.; Nicholson, Don M.
  • Nano Letters, Vol. 10, Issue 8
  • DOI: 10.1021/nl101734h

Inverse and oscillatory magnetoresistance in Fe(001)/MgO/Cr/Fe magnetic tunnel junctions
journal, October 2010


First-principles study of Fe/MgO based magnetic tunnel junctions with Mg interlayers
journal, August 2010


Generalized Bloch theorem for complex periodic potentials: A powerful application to quantum transport calculations
journal, July 2007


Plane-wave transport method for low-symmetry lattices and its application
journal, August 2012


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Efficient pseudopotentials for plane-wave calculations
journal, January 1991


Scattering matrix method for propagation of radiation in stratified media: attenuated total reflection studies of liquid crystals
journal, January 1988

  • Ko, D. Y. K.; Sambles, J. R.
  • Journal of the Optical Society of America A, Vol. 5, Issue 11
  • DOI: 10.1364/JOSAA.5.001863

Scattering-matrix approach to multilayer diffraction
journal, January 1995

  • Cotter, N. P. K.; Preist, T. W.; Sambles, J. R.
  • Journal of the Optical Society of America A, Vol. 12, Issue 5
  • DOI: 10.1364/JOSAA.12.001097

On the Mathematical Description of Light Nuclei by the Method of Resonating Group Structure
journal, December 1937


Layer Korringa-Kohn-Rostoker electronic structure code for bulk and interface geometries
journal, October 1990


Optimized pseudopotentials
journal, January 1990

  • Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
  • Physical Review B, Vol. 41, Issue 2
  • DOI: 10.1103/PhysRevB.41.1227

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Energy Gaps in Graphene Nanoribbons
journal, November 2006


Resistance of Ag-silicene-Ag junctions: A combined nonequilibrium Green's function and Boltzmann transport study
journal, September 2013


High-field transport and optical phonon scattering in graphene
journal, July 2011


Boltzmann equation for inelastic scattering
journal, April 1994


Relation between conductivity and transmission matrix
journal, June 1981


Perfect spin-filtering and giant magnetoresistance with Fe-terminated graphene nanoribbon
journal, August 2011

  • Cao, Chao; Wang, Yan; Cheng, Hai-Ping
  • Applied Physics Letters, Vol. 99, Issue 7
  • DOI: 10.1063/1.3626596

Interplanar binding and lattice relaxation in a graphite dilayer
journal, February 1992

  • Trickey, S. B.; Müller-Plathe, F.; Diercksen, G. H. F.
  • Physical Review B, Vol. 45, Issue 8
  • DOI: 10.1103/PhysRevB.45.4460

Works referencing / citing this record:

Structural, electronic, and magnetic properties of 3d transition metal doped GaN nanosheet: A first-principles study
journal, March 2016

  • Chen, Guo-Xiang; Wang, Dou-Dou; Wen, Jun-Qing
  • International Journal of Quantum Chemistry, Vol. 116, Issue 13
  • DOI: 10.1002/qua.25118