Eur. Phys. J. B 81, 475-479 (2011)
https://doi.org/10.1140/epjb/e2011-20225-8

An ab initio study on gas sensing properties of graphene and Si-doped graphene

¹ Department of Physics, Qufu Normal University, Qufu, Shandong, 273165, P.R. China
² Department of Physics, Taishan University, Taian, Shandong, 271021, P.R. China
³ School of Chemical Engineering, University of Queensland, 4072 Brisbane, Australia
⁴ School of Physics, Shandong University, Jinan, Shandong, 250100, P.R. China
⁵ Institute of Crystal Materials, Shandong University, Jinan, Shandong, 250100, P.R. China

Corresponding authors: ^a fenglitsu@163.com - ^b z.zhu@uq.edu.au

Received: 13 January 2011
Revised: 8 April 2011
Published online: 22 June 2011

Abstract

In order to exploit the potential applications of graphene as gas sensors, the adsorptions of a series of small gas molecules (such as CO, O₂, NO₂ and H₂O) on pristine graphene (PG) and Si-doped graphene (SiG) have been investigated by ab initio calculations. Our results indicate that the electronic properties of PG are sensitive to O₂ and NO₂ molecules, but not changed much by the adsorption of CO and H₂O molecules. Compared with PG, SiG is much more reactive in the adsorption of CO, O₂, NO₂ and H₂O. The strong interactions between SiG and the adsorbed molecules induce dramatic changes to the electronic properties of SiG. Therefore, we suggest that SiG could be a good gas sensor for CO, O₂, NO₂ and H₂O.