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

2013; Springer Science+Business Media; Volume: 8; Issue: 1 Linguagem: Inglês

10.1186/1556-276x-8-425

1931-7573

Yue Qu, Zhengzheng Shao, Shengli Chang, Jingbo Li,

MXene and MAX Phase Materials

: 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.