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Pressure-induced band gap engineering and enhanced optoelectronic properties of non-toxic ZnInF3 perovskite: Insights from density functional theory.

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Title: Pressure-induced band gap engineering and enhanced optoelectronic properties of non-toxic ZnInF3 perovskite: Insights from density functional theory.
Authors: Ullah, Sana1 (AUTHOR) sanaswat905@gmail.com, Shafiullah, Muhammad1 (AUTHOR) shafiphysika@gmail.com
Source: Journal of Physics & Chemistry of Solids. Nov2025, Vol. 206, pN.PAG-N.PAG. 1p.
Subjects: Electronic excitation, Clean energy, Density functional theory, Band gaps, Interatomic distances
Abstract: Metal halide perovskites (MHPs) are promising candidates for optoelectronic applications, but enhancing their optical performance remains a significant challenge. In this study, we investigate the structural, electronic, dynamic, and optical properties of orthorhombic ZnInF 3 under hydrostatic pressure using first-principles calculations. Our results demonstrate that increasing pressure leads to a substantial reduction in interatomic distances and unit cell dimensions while preserving thermodynamic stability. Notably, the electronic band gap decreases significantly from 2.676 eV to 1.410 eV at 200 GPa, thereby enhancing electron excitation and charge transport. Concurrently, pressure improves key optical properties, including the static dielectric constant, reflectivity, refractive index, absorption, and conductivity across the spectrum. These enhancements collectively indicate that ZnInF 3 is a highly tunable and stable material with strong potential for next-generation, non-toxic solar cell applications. Our findings contribute to the design of advanced optoelectronic materials and support future innovations in sustainable energy technologies. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Physics & Chemistry of Solids is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
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  Data: Pressure-induced band gap engineering and enhanced optoelectronic properties of non-toxic ZnInF3 perovskite: Insights from density functional theory.
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  Data: <searchLink fieldCode="AR" term="%22Ullah%2C+Sana%22">Ullah, Sana</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> sanaswat905@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Shafiullah%2C+Muhammad%22">Shafiullah, Muhammad</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> shafiphysika@gmail.com</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physics+%26+Chemistry+of+Solids%22">Journal of Physics & Chemistry of Solids</searchLink>. Nov2025, Vol. 206, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Electronic+excitation%22">Electronic excitation</searchLink><br /><searchLink fieldCode="DE" term="%22Clean+energy%22">Clean energy</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Interatomic+distances%22">Interatomic distances</searchLink>
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  Data: Metal halide perovskites (MHPs) are promising candidates for optoelectronic applications, but enhancing their optical performance remains a significant challenge. In this study, we investigate the structural, electronic, dynamic, and optical properties of orthorhombic ZnInF 3 under hydrostatic pressure using first-principles calculations. Our results demonstrate that increasing pressure leads to a substantial reduction in interatomic distances and unit cell dimensions while preserving thermodynamic stability. Notably, the electronic band gap decreases significantly from 2.676 eV to 1.410 eV at 200 GPa, thereby enhancing electron excitation and charge transport. Concurrently, pressure improves key optical properties, including the static dielectric constant, reflectivity, refractive index, absorption, and conductivity across the spectrum. These enhancements collectively indicate that ZnInF 3 is a highly tunable and stable material with strong potential for next-generation, non-toxic solar cell applications. Our findings contribute to the design of advanced optoelectronic materials and support future innovations in sustainable energy technologies. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Physics & Chemistry of Solids is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.jpcs.2025.112831
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      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Electronic excitation
        Type: general
      – SubjectFull: Clean energy
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Band gaps
        Type: general
      – SubjectFull: Interatomic distances
        Type: general
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      – TitleFull: Pressure-induced band gap engineering and enhanced optoelectronic properties of non-toxic ZnInF3 perovskite: Insights from density functional theory.
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            NameFull: Ullah, Sana
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            NameFull: Shafiullah, Muhammad
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            – D: 01
              M: 11
              Text: Nov2025
              Type: published
              Y: 2025
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              Value: 206
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