Vertical strain-induced modification of the electrical and spin properties of monolayer MoSi2 X 4 (X = N, P, As and Sb)

Abstract

In this work, the electrical and spin properties of monolayer MoSi2 X 4 (X = N, P, As, and Sb) under vertical strain are investigated. The band structures show that MoSi2N4 is an indirect semiconductor, whereas other compounds are direct semiconductors. The vertical strain has been selected to modify the electrical properties. The bandgap shows a maximum and decreases for both tensile and compressive strains. The valence band at K-point displays a large spin-splitting, whereas the conduction band has a negligible splitting. On the other hand, the second conduction band has a large spin-splitting and moves down under vertical strain which leads to a large spin-splitting in both conduction and valence bands edges. The projected density of states along with the projected band structure clarifies the origin of these large spin-splittings. These three spin-splittings can be controlled by vertical strain.