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Title: First-principles calculations on electronic properties of single-walled carbon nanotubes for H{sub 2}S gas sensor

In this research, we performed first-principles calculations by means of density functional theory (DFT) to investigate the interaction of H{sub 2}S gas on the surface of single-walled carbon nanotubes (SWNTs). In order to understand the effect of chirality to the electronic structure of SWNTs/H{sub 2}S, the pristine SWNTs was varied to become SWNTs (5,0), (6,0), (7,0), (8,0), (9,0), and (10,0). From the calculation we found that after H{sub 2}S adsorbed on surface of SWNTs, the electronic properties of system changes from semiconductor to metal but not vice versa. It was only SWNTs (5,0), (7,0), (8,0), and (10,0) occuring the changing on its electronic properties behavior, others were remain similar with its initial behavior. In the degassing process, metal return to semiconductor behavior, which is an indication that SWNTs is a good gas sensors, responsive and reversible.
Authors:
 [1] ;  [2] ; ; ;  [3]
  1. Computational Science Study Program, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung (Indonesia)
  2. (Indonesia)
  3. Dept. of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung (Indonesia)
Publication Date:
OSTI Identifier:
22488945
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1677; Journal Issue: 1; Conference: 5. international conference on mathematics and natural sciences, Bandung (Indonesia), 2-3 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; CARBON NANOTUBES; CHIRALITY; DEGASSING; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; HYDROGEN SULFIDES; METALS; SEMICONDUCTOR MATERIALS; SURFACES