Tuning MoSO monolayer properties for optoelectronic and spintronic applications: effect of external strain, vacancies and doping

Abstract

Since the successful synthesis of the MoSSe monolayer, two-dimensional (2D) Janus materials have attracted huge attention from researchers. In this work, the MoSO monolayer with tunable electronic and magnetic properties is comprehensively investigated using first-principles calculations based on density functional theory (DFT). The pristine MoSO single layer is an indirect gap semiconductor with energy gap of 1.02(1.64) eV as predicted by the PBE(HSE06) functional. This gap feature can be efficiently modified by applying external strain presenting a decrease in its value upon switching the strain from compressive to tensile. In addition, the effects of vacancies and doping at Mo, S, and O sites on the electronic structure and magnetic properties are examined. Results reveal that Mo vacancies, and Al and Ga doping yield magnetic semiconductor 2D materials, where both spin states are semiconductors with significant spin-polarization at the vicinity of the Fermi level. In contrast, single S and O vacancies induce a considerable gap reduction of 52.89% and 58.78%, respectively. Doping the MoSO single layer with F and Cl at both S and O sites will form half-metallic 2D materials, whose band structures are generated by a metallic spin-up state and direct gap semiconductor spin-down state. Consequently, Mo_V, Mo_Al, Mo_Ga, S_F, S_Cl, O_F, and O_Cl are magnetic systems, and the magnetism is produced mainly by the Mo transition metal that exhibits either ferromagnetic or antiferromagnetic coupling. Our work may suggest the MoSO Janus monolayer as a prospective candidate for optoelectronic applications, as well as proposing an efficient approach to functionalize it to be employed in optoelectronic and spintronic devices.