Prediction of two-dimensional materials: TeXO6 (X = transition metals):structure and electronic properties

Abstract

Due to the extensive application of two-dimensional (2D) semiconductor materials in spintronics and tunable nano-mechanical devices, many researchers have invested in the research of 2D semiconductor materials, and they have obtained many excellent research results. Utilizing the first-principles calculations and Green’s function, we forecast the monolayer TeXO6 (X = Cr, Fe, Zn) as new 2D materials with various advantageous functional features. The calculation results for TeCrO6, TeFeO6, and TeZnO6 show good stability and promise prospective application potential if the materials are experimental synthesis. With applied strain, TeCrO6 possesses an indirect band gap of 1.096 eV, which is predicted to be strongly manipulabe in this work. We use the density functional theory to investigate the structure and electrical characteristics of the monolayer (X = transition metals). Detailed simulations of their energetics, atomic structures, and electronic structures under the impact of a biaxial strain have been performed. It is discovered that whereas TeCrO6 does not, TeXO6 (with X = Sc, Ti, V, Mn, Fe, Co, Ni, Cu, and Zn) exhibit spin splitting at the ground state. With the application of compressive strain, the electronic band gap narrows. These materials’ band topologies have been discovered to be more susceptible to biaxial stresses. If a strain of 8% is applied, TeFeO6 may change from semimetal to semiconductor. Under baxial strain, TeCrO6 exhibits interesting Van Hove singularities and Mexican-hat-like bands. Due to all these desirable characteristics, 2D TeXO6 is a prospective option for use in a number of technologies, particularly for spintronic and electrical devices.