Understanding the stability concerns and electronic structure of CsYbX3 (X=Cl,Br) halidoperovskites for optoelectronic applications

Here we discuss the electronic structure and optical properties of Yb based halide perovskites with keen interest on phonon and mechanical stability using the HSE06 approximated density functional theory calculations. The experimental structural parameters are exploited to calculate the semi-conducting band structures with energy gap of 4.32 eV and 3.68 eV for CsYbCl3 and CsYbXBr3 alloys, respectively. Cubic phase stability is guaranteed by the phonon dynamics and machinability of these structures. The observed relaxed structural parameters are in accord with the previous experiments. We found that the present halide perovskite compounds are semiconductors with tuneable band gaps and the f-states of Yb element play a significant role in defining the electronic structure. In addition to this, the sound velocities accompanied by the Debye temperatures (181 K for Cl and 141 K for Br) are evaluated. Furthermore, the dielectric constant optical conductivity, electron loss function, refractive index provide a fundamental basis of the feasible optical characteristics suitable for optoelectronic devices and applications. (C) 2021 Published by Elsevier B.V.

Automated summary

In this study, the electronic structure and optical properties of Yb based halide perovskites were investigated using HSE06 approximated density functional theory calculations. The compounds were found to be semiconductors with tunable band gaps, and their stability was ensured by phonon dynamics and relaxed structural parameters. The research also evaluated various optical characteristics for potential optoelectronic applications.