Tunable electronic and magnetic properties of MoSi2N4 monolayer via vacancy defects, atomic adsorption and atomic doping

• The effect of point defects on the electronic and magnetic properties MoSi 2 N 4 monolayer was investigated. H, O, F atoms are considered as adsorbed atoms; As, Ge, P, O substitutional doped single double vacancies typical defects. H adsorption O/P structures shows reversible n–p conduction type switching. Single Si well Si+N vacancy cases structures, while Mo is a semiconductor. two dimensional (MSN) exhibiting rich physical chemical synthesized for first time last year. We have used spin-polarized density functional theory to study different types structural, electronic, MSN monolayer. Adsorbed, substitutionally (at lattice sites), some kind been computational results show all studied decrease band gap. found out H-, O-, P-doped n-type conductors. arsenic-doped MSN, with moment. defect half-metallic which favorable spintronic applications, or (N + S) metallic, i.e., beneficial spin filters sensors.