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Title: Electronic properties of graphene nanoribbons: A density functional investigation

Abstract

Density functional theory calculations have been performed on graphene nano ribbons (GNRs) to investigate the electronic properties as a function of chirality, size and hydrogenation on the edges. The calculations were performed on GNRs with armchair and zigzag configurations with 28, 34, 36, 40, 50, 56, 62, 66 carbon atoms. The structural stability of AGNR and ZGNR increases with the size of nanoribbon where as hydrogenation of GNR tends to lowers their structural stability. All GNRs considered have shown semiconducting behavior with HOMO-LUMO gap decreasing with the increase in the GNR size. The hydrogenation of GNR decreases its HOMO-LUMO gap significantly. The results are in agreement with the available experimental and theoretical results.

Authors:
;  [1]
  1. Department of Physics, Punjab Technical University Kapurthala, Punjab-144601 (India)
Publication Date:
OSTI Identifier:
22391727
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 1661; Journal Issue: 1; Conference: ICCMP 2014: International Conference on Condensed Matter Physics 2014, Shimla (India), 4-6 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CHIRALITY; CONFIGURATION; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; GRAPHENE; HYDROGENATION; MOLECULAR ORBITAL METHOD; NANOSTRUCTURES; PHASE STABILITY

Citation Formats

Kumar, Sandeep, E-mail: skumar198712@gmail.com, and Sharma, Hitesh, E-mail: dr.hitesh.phys@gmail.com. Electronic properties of graphene nanoribbons: A density functional investigation. United States: N. p., 2015. Web. doi:10.1063/1.4915407.
Kumar, Sandeep, E-mail: skumar198712@gmail.com, & Sharma, Hitesh, E-mail: dr.hitesh.phys@gmail.com. Electronic properties of graphene nanoribbons: A density functional investigation. United States. doi:10.1063/1.4915407.
Kumar, Sandeep, E-mail: skumar198712@gmail.com, and Sharma, Hitesh, E-mail: dr.hitesh.phys@gmail.com. Fri . "Electronic properties of graphene nanoribbons: A density functional investigation". United States. doi:10.1063/1.4915407.
@article{osti_22391727,
title = {Electronic properties of graphene nanoribbons: A density functional investigation},
author = {Kumar, Sandeep, E-mail: skumar198712@gmail.com and Sharma, Hitesh, E-mail: dr.hitesh.phys@gmail.com},
abstractNote = {Density functional theory calculations have been performed on graphene nano ribbons (GNRs) to investigate the electronic properties as a function of chirality, size and hydrogenation on the edges. The calculations were performed on GNRs with armchair and zigzag configurations with 28, 34, 36, 40, 50, 56, 62, 66 carbon atoms. The structural stability of AGNR and ZGNR increases with the size of nanoribbon where as hydrogenation of GNR tends to lowers their structural stability. All GNRs considered have shown semiconducting behavior with HOMO-LUMO gap decreasing with the increase in the GNR size. The hydrogenation of GNR decreases its HOMO-LUMO gap significantly. The results are in agreement with the available experimental and theoretical results.},
doi = {10.1063/1.4915407},
journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1661,
place = {United States},
year = {2015},
month = {5}
}