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Title: Time-dependent density-functional theory simulation of local currents in pristine and single-defect zigzag graphene nanoribbons

Abstract

The spatial current distribution in H-terminated zigzag graphene nanoribbons (ZGNRs) under electrical bias is investigated using time-dependent density-functional theory solved on a real-space grid. A projected complex absorbing potential is used to minimize the effect of reflection at simulation cell boundary. The calculations show that the current flows mainly along the edge atoms in the hydrogen terminated pristine ZGNRs. When a vacancy is introduced to the ZGNRs, loop currents emerge at the ribbon edge due to electrons hopping between carbon atoms of the same sublattice. The loop currents hinder the flow of the edge current, explaining the poor electric conductance observed in recent experiments.

Authors:
; ; ;  [1]
  1. Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States)
Publication Date:
OSTI Identifier:
22597764
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 120; Journal Issue: 3; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; COMPUTERIZED SIMULATION; CURRENTS; DEFECTS; DENSITY FUNCTIONAL METHOD; ELECTRONS; GRAPHENE; GRIDS; HYDROGEN; NANOSTRUCTURES; TIME DEPENDENCE; VACANCIES

Citation Formats

He, Shenglai, E-mail: shenglai.he@vanderbilt.edu, Russakoff, Arthur, Li, Yonghui, and Varga, Kálmán, E-mail: kalman.varga@vanderbilt.edu. Time-dependent density-functional theory simulation of local currents in pristine and single-defect zigzag graphene nanoribbons. United States: N. p., 2016. Web. doi:10.1063/1.4959088.
He, Shenglai, E-mail: shenglai.he@vanderbilt.edu, Russakoff, Arthur, Li, Yonghui, & Varga, Kálmán, E-mail: kalman.varga@vanderbilt.edu. Time-dependent density-functional theory simulation of local currents in pristine and single-defect zigzag graphene nanoribbons. United States. doi:10.1063/1.4959088.
He, Shenglai, E-mail: shenglai.he@vanderbilt.edu, Russakoff, Arthur, Li, Yonghui, and Varga, Kálmán, E-mail: kalman.varga@vanderbilt.edu. Thu . "Time-dependent density-functional theory simulation of local currents in pristine and single-defect zigzag graphene nanoribbons". United States. doi:10.1063/1.4959088.
@article{osti_22597764,
title = {Time-dependent density-functional theory simulation of local currents in pristine and single-defect zigzag graphene nanoribbons},
author = {He, Shenglai, E-mail: shenglai.he@vanderbilt.edu and Russakoff, Arthur and Li, Yonghui and Varga, Kálmán, E-mail: kalman.varga@vanderbilt.edu},
abstractNote = {The spatial current distribution in H-terminated zigzag graphene nanoribbons (ZGNRs) under electrical bias is investigated using time-dependent density-functional theory solved on a real-space grid. A projected complex absorbing potential is used to minimize the effect of reflection at simulation cell boundary. The calculations show that the current flows mainly along the edge atoms in the hydrogen terminated pristine ZGNRs. When a vacancy is introduced to the ZGNRs, loop currents emerge at the ribbon edge due to electrons hopping between carbon atoms of the same sublattice. The loop currents hinder the flow of the edge current, explaining the poor electric conductance observed in recent experiments.},
doi = {10.1063/1.4959088},
journal = {Journal of Applied Physics},
number = 3,
volume = 120,
place = {United States},
year = {Thu Jul 21 00:00:00 EDT 2016},
month = {Thu Jul 21 00:00:00 EDT 2016}
}