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Modulating the electronic and optical properties of InGeF3 perovskite under pressure: a computational approach

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  • Mohammed Miri

    (Sultan Moulay Slimane University
    The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD))

  • Younes Ziat

    (Sultan Moulay Slimane University
    The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD))

  • Hamza Belkhanchi

    (Sultan Moulay Slimane University
    The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD))

  • Ayoub Koufi

    (Sultan Moulay Slimane University
    The Moroccan Association of Sciences and Techniques for Sustainable Development (MASTSD))

  • Youssef Ait El Kadi

    (Sultan Moulay Slimane University)

Abstract

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. Graphical abstract a) Absorption coefficient corresponding to the energy under pressure 0 GPa, 3 GPa, 6 GPa and 9 GPa for nGeF3, b) Conductivity versus energy under pressure 0 GPa, 3 GPa, 6 GPa and 9 GPa GPa of InGeF3

Suggested Citation

  • Mohammed Miri & Younes Ziat & Hamza Belkhanchi & Ayoub Koufi & Youssef Ait El Kadi, 2025. "Modulating the electronic and optical properties of InGeF3 perovskite under pressure: a computational approach," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 98(3), pages 1-13, March.
    • Handle: RePEc:spr:eurphb:v:98:y:2025:i:3:d:10.1140_epjb_s10051-025-00893-7
    DOI: 10.1140/epjb/s10051-025-00893-7
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    References listed on IDEAS

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    1. Zhi Li & Shu-Qi Yang & Jia-Hui Yin & Jia-Cong Li & Sedigheh Abbasi, 2024. "Structures, Electronic, And Magnetic Properties Of Transition Metal-Inserted H2dbp Clusters," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 31(11), pages 1-9, November.
    2. Avinash P. Nayak & Swastibrata Bhattacharyya & Jie Zhu & Jin Liu & Xiang Wu & Tribhuwan Pandey & Changqing Jin & Abhishek K. Singh & Deji Akinwande & Jung-Fu Lin, 2014. "Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide," Nature Communications, Nature, vol. 5(1), pages 1-9, September.
    3. Vitalii Nitsenko & Abbas Mardani & Justas Streimikis & Iryna Shkrabak & Ivan Klopov & Oleh Novomlynets & Olha Podolska, 2018. "Criteria for Evaluation of Efficiency of Energy Transformation Based on Renewable Energy Sources," Montenegrin Journal of Economics, Economic Laboratory for Transition Research (ELIT), vol. 14(4), pages 237-247.
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