State Key Laboratory for Superlattice and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China.
Nanoscale Res Lett. 2013 Oct 17;8(1):425. doi: 10.1186/1556-276X-8-425.
: 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.
: 我们使用第一性原理计算研究了各种气体分子（H2、O2、H2O、NH3、NO、NO2 和 CO）在单层 MoS2 上的吸附。得到了最稳定的吸附构型、吸附能和电荷转移。结果表明，所有分子都弱吸附在单层 MoS2 表面上，且作为单层的电子受体，除了 NH3，它被发现是一个电子给体。此外，我们还表明，吸附分子和 MoS2 之间的电荷转移可以通过垂直电场显著调节。我们的理论结果与最近的实验一致，表明 MoS2 是一种潜在的气体传感应用材料。
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