Adsorption of gas molecules on monolayer MoS(2) and effect of applied electric field

Using first-principles calculations, we investigate the adsorption of various gas molecules (H(2), O(2), H(2)O, NH(3), NO, NO(2), and CO) on monolayer MoS(2). 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 MoS(2) surface and act as charge acceptors for the monolayer, except NH(3) which is found to be a charge donor. Furthermore, we show that charge transfer between the adsorbed molecule and MoS(2) can be significantly modulated by a perpendicular electric field. Our theoretical results are consistent with the recent experiments and suggest MoS(2) as a potential material for gas sensing application.