A Comparative Study of the Structural and Electronic Properties of Orthorhombic and Cubic CsPbI3and Trigonal CsGeI3using First-Principles Calculations

Saeed S.I. Almishal, Ola Rashwan

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Lead-free halide perovskites are of great importance as prospective materials for efficient solar cells. Germanium is a very promising non-toxic alternative to lead. In this study, the crystal configuration, projected density of states and band structure of the trigonal CsGeI3, the yellow and the quenched black orthorhombic CsPbI3, and the cubic CsPbI3 were investigated using the density functional theory with Perdew-Burke-Ernzerhof functional. Our calculations showed that for the CsGeI3, the valence band maximum is mainly contributed by the I 5p and Ge 4s orbitals whereas the conduction band minimum is mainly contributed by the Ge 4p orbitals. The replacement of Pb with Ge results in a narrower bandgap.

Original languageEnglish (US)
Title of host publication2021 IEEE 48th Photovoltaic Specialists Conference, PVSC 2021
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages1837-1841
Number of pages5
ISBN (Electronic)9781665419222
DOIs
StatePublished - Jun 20 2021
Event48th IEEE Photovoltaic Specialists Conference, PVSC 2021 - Fort Lauderdale, United States
Duration: Jun 20 2021Jun 25 2021

Publication series

NameConference Record of the IEEE Photovoltaic Specialists Conference
ISSN (Print)0160-8371

Conference

Conference48th IEEE Photovoltaic Specialists Conference, PVSC 2021
Country/TerritoryUnited States
CityFort Lauderdale
Period6/20/216/25/21

All Science Journal Classification (ASJC) codes

  • Control and Systems Engineering
  • Industrial and Manufacturing Engineering
  • Electrical and Electronic Engineering

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