• A comparative study of structural, electronic and optical properties of cubic CsPbI$_3$: bulk and surface

• # Fulltext

https://www.ias.ac.in/article/fulltext/boms/042/06/0275

• # Keywords

CsPbI$_3$; surface; optical properties; electronic properties; mBJ potential.

• # Abstract

In order to acquire a reasonable description of the structural, electronic and optical properties of the perovskite compound CsPbI$_3$, first principle calculations have been computed by density functional theory implemented in the WIEN2k code. The calculations are presented within PBE-sol for exchange correlation functions coupled with modified-Becke–Johnson (mBJ) exchange potential. The (001) surfaces of CsPbI$_3$ for varying thicknesses have been constructed using the Structeditor program implemented in the WIEN2k code. The lattice constant, band gap and DOS have been computed. The CsPbI$_3$ bulk and surface exhibit a direct band gap located at the $R$ symmetry point of the Brillouin zone. The band gap approaches experimental values when the exchange correlation function is coupled with mBJ. The optical propertiesof CsPbI$_3$ were computed in terms of dielectric properties, refractive index, extinction coefficient, absorption coefficient, conductivity, reflectivity and energy loss. The direct band gap nature and high-absorption power of the surfaces of CsPbI$_3$ in the (001) direction in the infrared, visible and ultraviolet energy range make it suitable for use in optical and optoelectronic devices.

• # Author Affiliations

1. Department of Physics, Mohanlal Sukhadia University, Udaipur 313001, India
2. Department of Physics, Geetanjali Institute of Technical Studies, Udaipur 302132, India

• # Bulletin of Materials Science

Current Issue
Volume 42 | Issue 6
December 2019

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019