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Title: Negative differential resistance devices by using N-doped graphene nanoribbons

Abstract

Recently, extensive efforts have been devoted to the investigations of negative differential resistance (NDR) behavior in graphene. Here, by performing fully self-consistent density functional theory calculations combined with non-equilibrium Green's function technique, we investigate the transport properties of three molecules from conjugated molecule, one-dimension alkane chain, and single molecule magnet, which are sandwiched between two N-doped zigzag and armchair graphene nanoribbons (GNRs). We observe robust NDR effect in all examined molecular junctions including benzene, alkane, and planar four-coordinated Fe complex. Through the analyses of the calculated electronic structures and the bias-dependent transmission coefficients, we find that the narrow density of states of N-doped GNRs and the bias-dependent effective coupling between the discrete frontier molecular orbitals and the subbands of N-doped GNRs are responsible for the observed NDR phenomenon. These theoretical findings imply that N-doped GNRs hold great potential for building NDR devices based on various molecules.

Authors:
 [1]; ;  [2];  [2]
  1. School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei, Anhui 230601 (China)
  2. Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China)
Publication Date:
OSTI Identifier:
22253087
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; ALKANES; BENZENE; DENSITY; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; GRAPHENE; GREEN FUNCTION; IRON COMPLEXES; MAGNETS; NANOSTRUCTURES

Citation Formats

Huang, Jing, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, Wang, Weiyi, Li, Qunxiang, Yang, Jinlong, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026. Negative differential resistance devices by using N-doped graphene nanoribbons. United States: N. p., 2014. Web. doi:10.1063/1.4871739.
Huang, Jing, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, Wang, Weiyi, Li, Qunxiang, Yang, Jinlong, & Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026. Negative differential resistance devices by using N-doped graphene nanoribbons. United States. https://doi.org/10.1063/1.4871739
Huang, Jing, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, Wang, Weiyi, Li, Qunxiang, Yang, Jinlong, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026. 2014. "Negative differential resistance devices by using N-doped graphene nanoribbons". United States. https://doi.org/10.1063/1.4871739.
@article{osti_22253087,
title = {Negative differential resistance devices by using N-doped graphene nanoribbons},
author = {Huang, Jing and Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 and Wang, Weiyi and Li, Qunxiang and Yang, Jinlong and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026},
abstractNote = {Recently, extensive efforts have been devoted to the investigations of negative differential resistance (NDR) behavior in graphene. Here, by performing fully self-consistent density functional theory calculations combined with non-equilibrium Green's function technique, we investigate the transport properties of three molecules from conjugated molecule, one-dimension alkane chain, and single molecule magnet, which are sandwiched between two N-doped zigzag and armchair graphene nanoribbons (GNRs). We observe robust NDR effect in all examined molecular junctions including benzene, alkane, and planar four-coordinated Fe complex. Through the analyses of the calculated electronic structures and the bias-dependent transmission coefficients, we find that the narrow density of states of N-doped GNRs and the bias-dependent effective coupling between the discrete frontier molecular orbitals and the subbands of N-doped GNRs are responsible for the observed NDR phenomenon. These theoretical findings imply that N-doped GNRs hold great potential for building NDR devices based on various molecules.},
doi = {10.1063/1.4871739},
url = {https://www.osti.gov/biblio/22253087}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 16,
volume = 140,
place = {United States},
year = {2014},
month = {4}
}