Two-dimensional Rashba semiconductors and inversion-asymmetric topological insulators in monolayer Janus MAA'ZxZ'(4-x) family

The Rashba effect in Janus structures, accompanied by nontrivial topology, plays an important role in spintronics and even photovoltaic applications. However, less effort has been devoted to searching for the Rashba effect and inversion-asymmetric topological insulators, from the perspective of material design and establishing universal rules. Herein, through first-principles calculations, we systematically investigate the geometric stability and electronic structures of 135 kinds of Janus MAA'ZxZ'(4-x) family derived from two-dimensional MA2Z4 (M=Mg, Ga, Sr; A=Al, Ga; Z=S, Se, Te) monolayers, and design numerous Rashba semiconductors and inversion-asymmetric topological insulators. As the atomic number rises, the bandgaps of Janus MAA'ZxZ'(4-x) decrease continuously from 2.14 eV for MgAl2S3Se. The trend persists until the bandgap, when combined with strong spin-orbit coupling, shrinks to cause band inversion and reopen with nontrivial topology. Especially in specific Janus systems, pz orbitals near the Fermi level, in conjunction with band inversion, could create a hybrid spin texture with double Rashba splitting. Notably, the Rashba effect, nontrivial topological states and unique spin textures can be significantly tuned synchronously through small biaxial strain. Our work not only expands the diverse Janus MAA'ZxZ'(4-x) family with multifunctional application prospects but also reveals the designing rules of Rashba semiconductors and inversion-asymmetric topological insulators.