Pressure‐Induced Structural, Electronic, and Optical Properties of Lead‐Free NaGeX3 (X = F, Cl, Br, and I) Perovskites: First‐Principles Calculation
Md. Amran Sarker,
Mahin Muntasir,
Md. Al Momin
et al.
Abstract:In this study, the pressure‐induced structural, electronic, and optical properties of lead‐free inorganic Ge‐based perovskite materials NaGeX3 (X = F, Cl, Br, and I) through density functional theory (DFT) simulations conducted are explored with CASTEP. This research is driven by identifying perovskite materials with a tunable bandgap that are both efficient and non‐toxic for solar cell applications. The materials under consideration are found to be mechanically and thermodynamically stable, as per the Born st… Show more
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