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

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
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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