Defect modulated electronic structure and magnetism in the 1T′ phase of Janus MoSSe

Abstract

By means of first-principles calculations, we systematically investigate the stable geometry, formation energy, and magnetic and electronic properties modulated by the vacancy, antisite, and complex defects in the 1T′ phase of monolayer (ML) Janus MoSSe. The formation energies for different positions of vacancy defects shows that the metallic and semiconductive phases can be produced for the vacancy defect with inequivalent atoms. Furthermore, the magnetism could be induced in ML Janus 1T′-MoSSe by the Mo-Se(A) and Mo-S(A) antisite defects. For the complex defects case, we found that the magnetism can be induced and is widespread for different types of vacancy in the 1T′-MoSSe substrate. The band gap of the original ML Janus 1T′-MoSSe can be efficiently modified by introducing defects and vacancies. Our investigation indicates that the 1T′ phase of ML Janus MoSSe with defects and vacancy has a potential application for spintronics and optoelectronics.