Biaxial strain modulated electronic structures of layered two-dimensional MoSiGeN4 Rashba systems

Abstract

The two-dimensional (2D) MA2Z4 family has received extensive attention in manipulating its electronic structure and achieving intriguing physical properties. However, engineering the electronic properties remains a challenge. Herein, based on first-principles calculations, we systematically investigate the effect of biaxial strains on the electronic structures of 2D Rashba MoSiGeN4 (MSGN), and further explore how the interlayer interactions affect the Rashba spin splitting in such strained layered MSGNs. After applying biaxial strains, the band gap decreases monotonically with increasing tensile strains but increases when the compressive strains are applied. An indirect-direct-indirect band gap transition is induced by applying a moderate compressive strain (< 5%) in the MSGNs. Due to the symmetry breaking and moderate spin-orbit coupling (SOC), the monolayer MSGN possess an isolated Rashba spin splitting (R) near the Fermi level, which could be effectively regulated to the Lifshitz transition (L) by biaxial strain. For instance, a L-R-L transformation of Fermi surface is presented in monolayer and a more complex and changeable L-R-L-R evolution is observed in bilayer and trilayer MSGNs as the biaxial strain vary from -8% to 12%, which actually depend on the appearance, variation, and vanish of the Mexican hat band in the absence of SOC under different strains. The contribution of Mo-dz2 orbital hybridized with N-pz orbital in the highest valence band plays a dominant role on the band evolution under biaxial strains, where the R-L evolution corresponds to the decreased Mo-dz2 orbital contribution. Our study highlights the biaxial strain controllable Rashba spin splitting, in particular the introduction and even the evolution of Lifshitz transition near Fermi surface, which makes the strained MSGNs as promising candidates for future applications in spintronic devices.Comment: 21 pages, 7 figures, supplementary informatio