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Title: Adsorbing H₂S onto a single graphene sheet: A possible gas sensor

Abstract

The electronic structure of pristine graphene sheet and the resulting structure of adsorbing a single molecule of H₂S on pristine graphene in three different sites (bridge, top, and hollow) are studied using the full potential linearized augmented plane wave method. Our calculations show that the adsorption of H₂S molecule on the bridge site opens up a small direct energy gap of about 0.1 eV at symmetry point M, while adsorption of H₂S on top site opens a gap of 0.3 eV around the symmetry point K. We find that adsorbed H₂S onto the hollow site of pristine graphene sheet causes to push the conduction band minimum and the valence band maximum towards Fermi level resulting in a metallic behavior. Comparing the angular momentum decomposition of the atoms projected electronic density of states of pristine graphene sheet with that of H₂S–graphene for three different cases, we find a significant influence of the location of the H₂S molecule on the electronic properties especially the strong hybridization between H₂S molecule and graphene sheet.

Authors:
 [1];  [2];  [3]
  1. New Technologies-Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)
  2. (Malaysia)
  3. Council of Scientific and Industrial Research-National Physical Laboratory, Dr. K S Krishnan Marg, New Delhi 110012 (India)
Publication Date:
OSTI Identifier:
22305947
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 116; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; ANGULAR MOMENTUM; COMPUTERIZED SIMULATION; DECOMPOSITION; DENSITY; ELECTRONIC STRUCTURE; ENERGY GAP; EV RANGE; FERMI LEVEL; GRAPHENE; HYDROGEN SULFIDES; MOLECULES; SENSORS; SYMMETRY; WAVE PROPAGATION

Citation Formats

Reshak, A. H., E-mail: maalidph@yahoo.co.uk, Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, and Auluck, S. Adsorbing H₂S onto a single graphene sheet: A possible gas sensor. United States: N. p., 2014. Web. doi:10.1063/1.4894840.
Reshak, A. H., E-mail: maalidph@yahoo.co.uk, Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, & Auluck, S. Adsorbing H₂S onto a single graphene sheet: A possible gas sensor. United States. doi:10.1063/1.4894840.
Reshak, A. H., E-mail: maalidph@yahoo.co.uk, Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, and Auluck, S. Sun . "Adsorbing H₂S onto a single graphene sheet: A possible gas sensor". United States. doi:10.1063/1.4894840.
@article{osti_22305947,
title = {Adsorbing H₂S onto a single graphene sheet: A possible gas sensor},
author = {Reshak, A. H., E-mail: maalidph@yahoo.co.uk and Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis and Auluck, S.},
abstractNote = {The electronic structure of pristine graphene sheet and the resulting structure of adsorbing a single molecule of H₂S on pristine graphene in three different sites (bridge, top, and hollow) are studied using the full potential linearized augmented plane wave method. Our calculations show that the adsorption of H₂S molecule on the bridge site opens up a small direct energy gap of about 0.1 eV at symmetry point M, while adsorption of H₂S on top site opens a gap of 0.3 eV around the symmetry point K. We find that adsorbed H₂S onto the hollow site of pristine graphene sheet causes to push the conduction band minimum and the valence band maximum towards Fermi level resulting in a metallic behavior. Comparing the angular momentum decomposition of the atoms projected electronic density of states of pristine graphene sheet with that of H₂S–graphene for three different cases, we find a significant influence of the location of the H₂S molecule on the electronic properties especially the strong hybridization between H₂S molecule and graphene sheet.},
doi = {10.1063/1.4894840},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 10,
volume = 116,
place = {United States},
year = {2014},
month = {9}
}