https://doi.org/10.1140/epjb/s10051-025-00893-7
Regular Article - Computational Methods
Modulating the electronic and optical properties of InGeF3 perovskite under pressure: a computational approach
1
Laboratory of Engineering and Applied Physics Team (EAPT), Sultan Moulay Slimane University, Beni Mellal, Morocco
2
The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD), Beni Mellal, Morocco
Received:
6
December
2024
Accepted:
23
February
2025
Published online:
18
March
2025
This study explores the structural, mechanical, electronic and optical properties of InGeF3 perovskite under varying pressures using density functional theory (DFT) via the Wien2k code. Elastic constants meet mechanical stability criteria at 0 GPa, with a notable improvement in ductility and hardness under pressure. Electronic analysis reveals an indirect band gap of 1.51 eV at 0 GPa, narrowing to 0.67 eV at 9 GPa, signaling a transition to metallic behavior. The density of states shows the dominance of halogens in the valence band, and significant contributions from indium and germanium in the conduction band. Optical properties, such as absorption and reflectivity, evolve under pressure, with a shift of the absorption spectrum toward lower energies. These findings demonstrate that pressure not only modifies the electronic structure of InGeF3 but also enhances its optical performance, making it a potential candidate for photovoltaic applications.
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
