Exploring the electronic and magnetic properties of noble metal (Pd, Pt, Au) adsorbed MoSe2 monolayers and their performance towards sensing gas molecules

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作者：
Hui, Wang [1 ]
Chang, Gong [2 ]
Gao, Wei [3 ]
机构：
[1] Network & Information Center, Chengdu Normal University, Chengdu, China
[2] Institute of Continuing Education, Chengdu Normal University, Chengdu, China
[3] School of Information Science and Technology, Yunnan Normal University, Kunming,650500, China
来源：
Physica E: Low-Dimensional Systems and Nanostructures | 2020年 / 122卷
关键词：
The adsorptions of noble metals including Pd; Pt and Au atoms on the MoSe2 monolayers were explored using the density functional theory calculations. The results of the adsorption energies indicated that all Pd; Pt and Au adsorbed MoSe2 monolayers are energetically stable. Based on band structure calculations; all the noble metal adsorbed MoSe2 systems showed semiconductor feature. The smallest stability occurs in Au adsorption to the surface; whereas the highest stability corresponds to the Pt adsorption with the TM-Se bond length being lower than that of Au adsorption system. Au-adsorbed MoSe2 monolayer revealed magnetism; while Pd- and Pt-adsorbed monolayers possess nonmagnetic nature. The adsorption configurations of CO; CO2; NO; and NH3 molecules on the Pt-adsorbed MoSe2 monolayers were also examined in this work. These gas molecules ae weakly physisorbed on the pure MoSe2 monolayer; while on the Pt-adsorbed one; the gas molecules were strongly chemisorbed. The nature of covalent interaction between the gases and Pt-adsorbed system can be also verified by large overlaps in the density of states plots. © 2020 Elsevier B.V;
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