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:
-
- Univ. of Florida, Gainesville, FL (United States). Dept. of Physics and Quantum Theory Project
- 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}
}
Web of Science
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