Vertical Strain-Induced Modification of the Electrical and Spin Properties of Monolayer MoSi2X4 (X= N, P, As and Sb)

Abstract

In this work, the electrical and spin properties of monolayer MoSi2X4 (X= N, P, As, and Sb) under vertical strain are investigated. The band structures state 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.

References in corpus (6)

• The electronic properties of graphene
• Phase coexistence and metal-insulator transition in few-layer phosphorene: A computational study
• Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles
• Strain-induced Isostructural and Magnetic Phase Transitions in Monolayer MoN${}_2$
• High intrinsic lattice thermal conductivity in monolayer MoSi${}_2$N${}_4$
• Semiconductor-to-metal transition in bilayer MoSi${}_2$N${}_4$ and WSi${}_2$N${}_4$ with strain and electric field