Correlation between electronic and optical responses of intrinsic and Cd-doped c-SrHfO3: A computational insight

Abstract

This article presents DFT calculations which investigate a correlation between electronic and optical properties for pure and Cd dope cubic SrHfO3 with the help of USP (ultrasoft pseudo potential) and GGA (generalized gradient approximation). A significant change in the intrinsic behavior of SrHfO3 is observed due to impurity (Cd) addition at Sr site. A Band gap reduction from 3.713eV to 1.324eV is observed due to Cd doping which make this material more interesting. The minimal impurity addition not only affects the band structure but also play its vital role to alter Density of states. This happens due to the emergence of new states. The optical properties such as dielectric function, absorption, refractive index and reflection coefficient is strongly related with these alterations in electronic properties. Reduction of band gap is due to the shifting of absorption edge towards lower energy value. Introduction of Cd in c-SrHfO3 has optimistic effects on electronic as well as on optical properties thus making this material a suitable and attractive candidate for optical and electronic devices.