First principle study on the electronic and optical properties of ktao3 for optoelectronic properties

Abstract

In this theoretical study, the structural, optical and electronic properties of KTaO3 have been investigated. The Density of States clearly depicts the strong contribution of the p orbitals of Oxygen in the bonding, indicating the structure's stability. With a band gap of 2.65 eV coupled with negligibly low energy loss and significantly high absorptivity in the visible region, the material implies strong application in Optoelectronic and solar cell purposes.