title: A theoretical simulation of small-molecules sensing on an S-vacancy SnS2monolayer.
abstract: Using first-principle atomistic simulations, we focused on the electronic structures of small gas molecules (CO, H2O, NH3, NO, and NO2) adsorbed on the S-vacancy SnS2monolayer. The results show that H2O and CO molecules were physisorbed on the S-vacancy SnS2monolayer, whereas NH3, NO, and NO2molecules were chemisorbed on the S-vacancy SnS2monolayer via strong covalent bonds. Moreover, our calculations show that H2O and NH3act as charge donors, whereas CO, NO, and NO2gas molecules act as acceptors. Different adsorption behaviors of common gas molecules on the S-vacancy SnS2monolayer provide a feasible way to exploit chemical gas sensors and electrical devices. In particular, our results also show that under applied biaxial strains, the adsorption energy and charge transfer of gas molecules on the S-vacancy SnS2monolayer dramatically changed, which indicates that external factors on the S-vacancy SnS2monolayer are highly preferred.
authors.affiliation: Department of Physics, Henan Normal University, Xinxiang, Henan 453600, China. wtxdd@163.com xiacongxin@htu.edu.cn.
authors.forename: Rumeng
authors.initials: R
authors.lastname: Zhao
authors.forename: Tianxing
authors.initials: T
authors.lastname: Wang
authors.forename: Mingyu
authors.initials: M
authors.lastname: Zhao
authors.forename: Congxin
authors.initials: C
authors.lastname: Xia
authors.forename: Xu
authors.initials: X
authors.lastname: Zhao
authors.forename: Yipeng
authors.initials: Y
authors.lastname: An
authors.forename: Xianqi
authors.initials: X
authors.lastname: Dai