Electronic properties of graphene nanoribbons: A density functional investigation

Journal Article · Fri May 15 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4915407· OSTI ID:22391727

Kumar, Sandeep; Sharma, Hitesh ^[1]

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1. Department of Physics, Punjab Technical University Kapurthala, Punjab-144601 (India)

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.

• OSTI ID: 22391727
• Journal Information: AIP Conference Proceedings, Vol. 1661, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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