Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles

Abbas, S, Cui, X, Carter, D, Ringer, S and Stampfl, C 2015, 'Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles', Physical Chemistry Chemical Physics, vol. 17, no. 10, pp. 6925-6932.


Document type: Journal Article
Collection: Journal Articles

Title Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles
Author(s) Abbas, S
Cui, X
Carter, D
Ringer, S
Stampfl, C
Year 2015
Journal name Physical Chemistry Chemical Physics
Volume number 17
Issue number 10
Start page 6925
End page 6932
Total pages 8
Publisher Royal Society of Chemistry
Abstract This journal is © the Owner Societies. Atom implantation in graphene or graphene nanoribbons offers a rich opportunity to tune the material structure and functional properties. In this study, zigzag graphene nanoribbons with Ti or Sn adatoms stabilised on a double carbon vacancy site are theoretically studied to investigate their sensitivity to sulfur-containing gases (H2S and SO2). Due to the abundance of oxygen in the atmosphere, we also consider the sensitivity of the structures in the presence of oxygen. Density functional theory calculations are performed to determine the adsorption geometry and energetics, and nonequilibrium Green's function method is employed to compute the current-voltage characteristics of the considered systems. Our results demonstrate the sensitivity of both Ti- and Sn-doped systems to H2S, and the mild sensitivity of Ti-doped sensor systems to SO2. The Ti-doped sensor structure exhibits sensitivity to H2S with or without oxidation, while oxidation of the Sn-doped sensor structure reduces its ability to adsorb H2S and SO2molecules. Interestingly, oxygen dissociates on the Ti-doped sensor structure, but it does not affect the sensor's response to the H2S gas species. Oxidation prevents the dissociation of the H-S bond when H2S adsorbs on the Ti-doped structure, thus enhancing its reusability for this gas species. Our study suggests the potential of Ti- and Sn-doped graphene in selective gas sensing, irrespective of the sensing performance of the bulk oxides.
Subject Condensed Matter Modelling and Density Functional Theory
Radiation and Matter
Quantum Chemistry
Keyword(s) Sensors
Fabrication
DOI - identifier 10.1039/c4cp05919k
Copyright notice © This journal is © the Owner Societies 2015 Open Access Article. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0
ISSN 1463-9076
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