First-Principles Prediction of Structure and Properties of the Cu2TeO6 Monolayer

Abstract

In this work, first-principles calculations have been utilized to predict the existence of a new Cu2TeO6 monolayer. It is shown that the predicted material is dynamically and thermally stable. The Cu2TeO6 monolayer is also found to be a narrow band gap semiconductor with a band gap size of 0.20 eV. Considering the obtained properties of the Cu2TeO6 monolayer, it is proposed for applications in various nanodevices in electronics and straintronics.