Density functional theory based prediction of a new two-dimensional TeSe2 semiconductor: A case study on the electronic properties

Abstract

By exploiting the property of the density functional theory, a new monolayer of tellurium-selenium (TeSe2) is reported. It is found that the predicted monolayer is thermodynamically, dynamically, and thermally stable as proved by cohesive energy calculation, phonon spectrum analysis, and ab initio molecular dynamics simulations. Furthermore, the electronic properties calculation indicates that the newly reported TeSe2 monolayer is a semiconductor with an indirect band gap of about 0.94 eV from the HSE06 level of theory which can be expertly tuned by strain effects. The obtained results open a new area for designing new nanoscale electronic devices with significant potential applications.