Theoretical prediction of valley spin splitting in two-dimensional Janus MSiGeZ₄ (M = Cr and W; Z = N, P, and As)

With the exploration of valleytronic materials in MA(2)Z(4) structures, larger valley spin splitting has become a hot topic of research. Based on first-principles calculations, we predicted six valleytronic 2D (two-dimensional) Janus MSiGeZ(4) (M = Cr and W; Z = N, P, and As) materials. The valley spin splitting value of WSiGeZ(4) (Z = N, P, and As) can reach more than 400 meV, which is favorable for the practical application of valleytronics. Two-dimensional WSiGeZ(4) (Z = N, P, and As) materials are dynamically and mechanically stable and have an abundance of electronic properties. The two-dimensional Janus WSiGeZ(4) (Z = N, P, and As) structures comprise both direct and indirect bandgap semiconductor materials. Among them, WSiGeN4 is an indirect bandgap semiconductor material with a bandgap of 1.654 eV and WSiGeP4 is a direct bandgap semiconductor material. The valley spin splitting originates from the symmetry breaking of the material structure and the spin-orbit coupling effect of the transition metal, which is manifested as the Berry curvature. In particular, the Berry curvature of 2D Janus WSiGeP4 and WSiGeAs4 is as high as 300 Bohr(2), which is quite large. The W atom has more d-orbital electrons than the Cr atom, and the SOC (spin-orbit coupling) effect is stronger; thus, the valley spin splitting value CrSiGeZ(4) of WSiGeZ(4) is more than 300 meV, which is quite large. In addition, the bandgap and valley spin splitting of WSiGeZ(4) (Z = N, P, and As) can be significantly modulated by applying a biaxial strain. Our study shows that WSiGeZ(4) (Z = N, P, and As) has great potential for valleytronic applications.