Electronic Structure and Optical Properties of Inorganic Pm3m and Pnma CsPbX3 (X = Cl, Br, I) Perovskite: A Theoretical Understanding from Density Functional Theory Calculations

Author:

Ghaithan Hamid M.1,Qaid Saif M. H.1ORCID,Alahmed Zeyad A.1ORCID,Bawazir Huda S.1,Aldwayyan Abdullah S.12ORCID

Affiliation:

1. Physics and Astronomy Department, College of Science, King Saud University, Riyadh 11451, Saudi Arabia

2. King Abdullah Institute for Nanotechnology, King Saud University, Riyadh 11451, Saudi Arabia

Abstract

In this study, we investigated the optoelectronic properties of cubic (Pm3m) and orthorhombic (Pnma) CsPbX3 (X = I, Br, and Cl). We utilized the full potential linear augmented plane wave method, which is implemented in the WIEN2k code, to facilitate the investigation. Different exchange potentials were used to analyze the optoelectronic behavior using the available density functional theory methods. Our findings revealed that CsPbX3 perovskites display direct band gaps at the R and Г points for cubic (Pm3m) and orthorhombic (Pnma) structures, respectively. Among the exchange potentials, the mBJ-GGA method provided the most accurate results. These outcomes concurred with the experimental results. In both Pm3m and Pnma structures, interesting changes were observed when iodide (I) was replaced with bromine (Br) and then chlorine (Cl). The direct band gap at the R and Г points shifted to higher energy levels. Similarly, when I was replaced with Br and Cl, there was a noticeable decrease in the absorption coefficient, dielectric constants, refractive index, and reflectivity, in addition to a band gap shift to higher energy levels.

Funder

Ministry of Education” in Saudi Arabia

Publisher

MDPI AG

Subject

General Materials Science

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3