Topological viewpoint of two-dimensional group III–V and IV–IV compounds in the presence of electric field and spin–orbit coupling by density functional theory and tight-binding model

Abstract

Using the tight-binding (TB) model and density functional theory, the topological invariant of the two-dimensional (2D) group III–V and IV–IV compounds are studied in the absence and the presence of an external perpendicular electric field and spin–orbit coupling. It will be recognized that a critical value of these parameters changes the topological invariant of 2D graphene-like compounds. The significant effects of an external electric field and spin–orbit coupling are considered to the two-center overlap integrals of the Slater–Koster model involved in band structures, changing band-gap, and tuning the topological phase transition between ordinary and quantum spin Hall regime. These declare the good consistency between two theories: TB and density functional. So, this study reveals topological phase transition in these materials. Our finding paves a way to extend an effective Hamiltonian, and may instantly clear some computation aspects of the study in the field of spintronic based on the first-principles methods.