Optoelectronic and Electronic properties of cubic bulk and 001 surface of CsPbBr3

TL;DR

This study uses first principles calculations to analyze the electronic and optoelectronic properties of cubic CsPbBr3 bulk and surface, revealing its stability and superior optical absorption compared to similar materials.

Contribution

It provides detailed computational insights into the electronic structure and optical properties of CsPbBr3 bulk and (001) surface using advanced calculation schemes.

Findings

Electronic band gap closely matches experimental data.

Cubic bulk phase is mechanically stable and preferred.

Optical absorption exceeds that of comparable non-lead halides.

Abstract

First Principles calculations are performed on the cubic bulk and its (001) surface of CsPbBr3 to reveal its electronic and optoelectronic properties. Various calculation schemes like GGA, GGA+SOC and the highly accurate modified Becke Johnson potential (mBJ) are applied. The electronic energy band gap calculations obtained from mBJ shows close approximity with the available experimental results. The cubic bulk phase is investigated for its mechanical stability and is found to bypass other structural phases. The optical absorption of both the bulk and the surface surpasses non-lead based cubic halides and zinc-based organic-inorganic hybrids.