Investigation the electronic and spin properties of two-dimensional materials of SMAN۲(M=Mo, W;A=Si, Ge)

In this research, the electronic and spin properties of two-dimensional materials with the formula SMAN۲ (M = Mo, W; A = Si, Ge) are investigated by density functional theory. This new structure is a combination of transition metal dichalcogenide (MoS۲) and MoSi۲N۴ material. We proposed and investigated the asymmetric structures SMAN۲ (M=Mo,W;A=Si, Ge)constructed and optimized from MoSi۲N۴ by replacing SiN۲ on one side with chalcogen S atom. The structural and electronic properties of single layers of this group of materials are theoretically investigated using computational methods. The structural and electronic properties of single layers of this group of materials are theoretically investigated using computational methods. All these monolayers have semi-conducting behavior with a significant band gaps. For two materials, SMoSiN۲ and SWSiN۲, the maximum valence band (VBM) occurs at K- point, while for the other two materials, the maximum valence band (VBM) occurs at a point close to . By applying spin to SWGeN۲ and SWSiN۲ materials, the up and down spins are separated in two conduction and valence bands. The maximum spin-spliting is for SWSiN۲ material.