Doping Janus MoSSe monolayer with Al/Ga and P/As atoms, and their clusters: effective methods for the band structure and magnetism engineering

Abstract

ternary clusters is also considered. In these cases, magnetic semiconductor and half-metallic natures are obtained, respectively, which are regulated primarily by Mo atoms. Further, Bader charge analysis is carried out to investigate the interactions between impurities/clusters with the host monolayer. Results demonstrate the charge gainer role of Al and Ga atoms, meanwhile P and As impurities act as charge gainer. Our findings may suggest the prospect of the proposed doping approaches to functionalize Janus MoSSe monolayer towards spintronic and optoelectronic applications.

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