文献类型：期刊文献

英文题名：First-principles study of the monolayer MoSeTe for gas sensing applications

作者：Xu, Jing[1];Wang, Yusheng[1,3];Song, Nahong[2,3];Luo, Shijun[1];Wang, Fei[3]

第一作者：Xu, Jing

通讯作者：Wang, YS[1]

机构：[1]North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China;[2]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China;[3]Zhengzhou Univ, Sch Phys, Int Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China

第一机构：North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China.

年份：2022

卷号：560

外文期刊名：CHEMICAL PHYSICS

收录：;Scopus(收录号：2-s2.0-85129339897);WOS:【SCI-EXPANDED(收录号:WOS:000797679400001)】；

基金：Acknowledgements We thank Mingyan Chen (from HZWTECH) for help and discussions regarding this study. The work was support by Funding scheme for young teachers in colleges and universities in Henan province (Grant No. 2017GGJS077) .

语种：英文

外文关键词：Monolayer MoSeTe; First-principles theory; Adsorption; Gas sensor

摘要：The monolayer MoSeTe is a two-dimensional material similar to graphene. Herein, the adsorption characteristic of NO2, CH4, CO and NO molecules on the monolayer MoSeTe has been studied by first-principles calculations. All of the above gas molecules are tending to adsorb on the Te-layer surface rather than the Se-layer surface, and the values of their adsorption energies on the monolayer MoSeTe surface are all negative. Among them, the adsorption energy of NO2 gas molecule on the monolayer MoSeTe is obviously stronger than that of other gas molecules, indicating the strong interaction between them. Because the charge transfer between the N-based molecules and monolayer MoSeTe are more than that of the C-based molecules, the monolayer MoSeTe can be used as the gas sensor material for detecting the N-based gases. These theoretical outcomes may provide useful guidance for the monolayer MoSeTe as an ideal material for detecting the N-based gases.