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<p>The electronic, optical, and thermoelectric properties of the halide perovskites CsInCl<sub>3</sub> and CsInBr₃ were systematically investigated using first-principles calculations with the TB-mBJ functional. Strain engineering (-6% to + 6%) was employed to tune their electronic structure, band gaps, and related optoelectronic properties. CsInCl₃ and CsInBr₃ exhibit direct band gaps at the Γ-point, with strain dependent modulation ranging from 1.352 to 1.448&#xa0;eV (CsInCl₃) and 0.955 to 1.207&#xa0;eV (CsInBr₃). Density of states analysis reveals dominant halogen p orbitals in the valence band and In-s/p orbitals in the conduction band, highlighting the role of orbital hybridization. Optical spectra show strong strain-dependent tunability of dielectric function, refractive index, absorption, reflectivity, and optical conductivity, with CsInBr₃ demonstrating stronger visible-light absorption suitable for photovoltaics. The combined effect of strong electrical performance and low thermal conductivity results in ZT values approaching 1 at elevated temperatures, while both materials offer promising optoelectronic and energy conversion applications, demonstrating the effectiveness of strain engineering in tuning halide perovskite properties.</p> Graphical abstract <p></p>

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Strain-engineered electronic, optical, and thermoelectric properties of CsInCl₃ and CsInBr₃ halide perovskites for enhanced optoelectronic and heat energy conversion applications

  • 期刊论文

  • 发表日期：

    2026年7月1日

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  • Ghulam Saddiq,
  • Naveed Iqbal,
  • Zahid Ullah,
  • Muhammad Nadeem,
  • Muhammad Saeed,
  • Ubaid Ur Rehman,
  • Hira Ilyas,
  • Mah Noor

摘要

The electronic, optical, and thermoelectric properties of the halide perovskites CsInCl3 and CsInBr₃ were systematically investigated using first-principles calculations with the TB-mBJ functional. Strain engineering (-6% to + 6%) was employed to tune their electronic structure, band gaps, and related optoelectronic properties. CsInCl₃ and CsInBr₃ exhibit direct band gaps at the Γ-point, with strain dependent modulation ranging from 1.352 to 1.448 eV (CsInCl₃) and 0.955 to 1.207 eV (CsInBr₃). Density of states analysis reveals dominant halogen p orbitals in the valence band and In-s/p orbitals in the conduction band, highlighting the role of orbital hybridization. Optical spectra show strong strain-dependent tunability of dielectric function, refractive index, absorption, reflectivity, and optical conductivity, with CsInBr₃ demonstrating stronger visible-light absorption suitable for photovoltaics. The combined effect of strong electrical performance and low thermal conductivity results in ZT values approaching 1 at elevated temperatures, while both materials offer promising optoelectronic and energy conversion applications, demonstrating the effectiveness of strain engineering in tuning halide perovskite properties.

Graphical abstract