A Comprehensive DFT Study of the Structural and Electronic Properties of Orthorhombic Perovskites CH3NH3PbX3 (X = Br and I)

会议论文
发表日期：

2024年

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S. Elhadfi,
J. Chenouf,
B. Fkrach,
S. A. A. Abdelkader,
A. H. Rahmani,
H. Chadli,
A. Rahmani

摘要

The present study investigates the electronic and structural properties of the orthorhombic phase of the halogenated metal perovskite CH3NH3PbX3 (X = Br and I), using density functional theory (DFT) method. Based on extensive computational analyses, we explore the fundamental characteristics of this orthorhombic perovskite, including its electronic, structural, and optical properties. Our calculations provided invaluable information on the behavior of this material, and the results are crucial to progress in the field of materials science.