Theoretical Study of the Effect of Vacancy Defects on the Energy Structure of CsPbCl3:Ce Crystals

Editorial Board PCSS Journal; T.M. Muzyka; V.O. Karnaushenko; S.O. Ihnatsevych; Ya.M. Chornodolskyy; S.V. Syrotyuk; A.S. Voloshinovskii

doi:10.15330/pcss.27.3.586-590

Authors

T.M. Muzyka Ivan Franko National University of Lviv, Lviv, Ukraine
V.O. Karnaushenko Ivan Franko National University of Lviv, Lviv, Ukraine
S.O. Ihnatsevych Ivan Franko National University of Lviv, Lviv, Ukraine
Ya.M. Chornodolskyy Ivan Franko National University of Lviv, Lviv, Ukraine
S.V. Syrotyuk Lviv Polytechnic National University, Lviv, Ukraine
A.S. Voloshinovskii Ivan Franko National University of Lviv, Lviv, Ukraine

DOI:

https://doi.org/10.15330/pcss.27.3.586-590

Keywords:

band structure,, density of states,, projector augmented-wave method,, perovskites,, luminescence,, vacancy.

Abstract

The study of the energy structure of perovskites is of critical importance for enhancing the stability and efficiency of next-generation light-emitting diodes and solar cells. In this work, a comparative analysis of CsPbCl₃:Ce crystals with two charge compensation mechanisms a single Cl vacancy and a double Cl–Pb vacancy was performed using density functional theory (DFT) as implemented in the ABINIT software package. It was established that the valence band of both structures is formed by Cl 3p states, while the conduction band minimum is determined by Pb 6p and Ce 5d states, with a typical localization of Ce 4f states. The primary finding is a substantial energy shift of the Ce 4f states relative to the valence band from 3.7 eV to 2 eV upon the introduction of an additional lead vacancy, indicating high sensitivity of impurity levels to the local crystal field. The results of the study confirm the defect tolerance of the material and establish a theoretical framework for the targeted design of optoelectronic devices with tailored luminescence characteristics.

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