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Title: Structural, electronic and optical properties of armchair silicon nanotube of chirality (6,6)

First principle calculations based on density functional theory have been used to study the structural, electronic and optical properties of infinite armchair (6,6) silicon nanotube. The cohesive energy of the studied SiNT has been found to be 4.45 eV/atom in comparison to cohesive energy 5.22 eV/atom of its bulk counterpart. Contrary to some published results in literature, the SiNT with (6,6) chirality does not appear to have zero band gap semiconductor since it shows band gap of 0.18 eV. Also the absorption egde of SiNT shifts towards the lower energy as compared to bulk and lies in the infrared region, as a consequence of decrease in dimensionality.
Authors:
 [1] ;  [2] ; ;  [3]
  1. Department of Physics, Himachal Pradesh University, Shimla-171005, India and Department of Physics, Govt. P. G. College, Bilaspur-174001, Himachal Pradesh (India)
  2. Department of Physics, Himachal Pradesh University, Shimla-171005, India and Department of Physics, Govt. College, Banjar-175123, Himachal Pradesh (India)
  3. Department of Physics, Himachal Pradesh University, Shimla-171005 (India)
Publication Date:
OSTI Identifier:
22269506
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; CHIRALITY; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ENERGY GAP; EV RANGE; NANOTUBES; OPTICAL PROPERTIES; SEMICONDUCTOR MATERIALS; SILICON