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Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field

Qu Yue1, Zhengzheng Shao1, Shengli Chang1 and Jingbo Li2*

Author Affiliations

1 College of Science, National University of Defense Technology, Changsha 410073, China

2 State Key Laboratory for Superlattice and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China

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Nanoscale Research Letters 2013, 8:425  doi:10.1186/1556-276X-8-425

Published: 17 October 2013

Abstract

Using first-principles calculations, we investigate the adsorption of various gas molecules (H2, O2, H2O, NH3, NO, NO2, and CO) on monolayer MoS2. The most stable adsorption configuration, adsorption energy, and charge transfer are obtained. It is shown that all the molecules are weakly adsorbed on the monolayer MoS2 surface and act as charge acceptors for the monolayer, except NH3 which is found to be a charge donor. Furthermore, we show that charge transfer between the adsorbed molecule and MoS2 can be significantly modulated by a perpendicular electric field. Our theoretical results are consistent with the recent experiments and suggest MoS2 as a potential material for gas sensing application.