DFT analysis of structural, electronic, optical, and thermodynamic properties of LiXI3 (where X = Ca, Sr, Ba) halide perovskites for optoelectronics

DFT analysis of structural, electronic, optical, and thermodynamic properties of LiXI3 (where X = Ca, Sr, Ba) halide perovskites for optoelectronics

Abstract This paper presents a comprehensive investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of LiXI3 (X = Ca, Sr, Ba) alkali-based single halide perovskites using DFT-based first-principles calculations for the first time. This cubic perovskite structu...

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Main Authors: Md. Tarekuzzaman, Md. Hasin Ishraq, Nazmul Shahadath, Md. Raihan Kabir, M. A. Rayhan, Sohail Ahmad, Md. Abdul Qader, Md. Rasheduzzaman, Yasir Arafat, Md. Zahid Hasan
Format: Article
Language:English
Published: Nature Portfolio 2025-07-01
Series:Scientific Reports
Subjects:
Density functional theory
Single halide perovskite
Electronic properties
Optical properties
Thermal properties
Online Access:https://doi.org/10.1038/s41598-025-91458-2
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https://doi.org/10.1038/s41598-025-91458-2

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