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<p>The goal of this work is to study the mechanical, structural, electronic, optical, and thermoelectric properties of lead-free cubic ACaI<sub>3</sub> (where A = Li and Na) perovskites for the first time. The goal is to explore their potential applications in renewable energy systems. To study the properties of the perovskites, we used first-principles calculations based on density functional theory and semi-classical Boltzmann transport theory, which were carried out using the WIEN2k code. Using the TB-mBJ approach, the electronic and optical characteristics were calculated. One of the most significant findings was that when Na replaced Li, the compound band gaps decreased. The compounds demonstrated ductile behavior alongside chemical, mechanical, and thermodynamic stability. The studied materials also have outstanding optical characteristics, such as high absorption coefficients, optical conductivity, and low optical reflectivity. The optical results indicate that these composites are appropriate for UV optoelectronic and allied applications. Both materials under examination exhibit p-type semiconducting characteristics, as indicated by positive values of the Seebeck coefficient. They are promising candidates for high-temperature thermoelectric devices because their calculated thermoelectric properties indicate a strong power factor, good electrical conductivity, and satisfactory figure of merit values.</p>

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Probing the physical attributes of calcium-based perovskites for ACaI3 (A = Li and Na) perovskites for next-generation renewable energy devices via TB-mBJ approach

  • 期刊论文

  • 发表日期：

    2025年8月16日

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  • Abrar Nazir,
  • Refka Ghodhbani,
  • Ejaz Ahmad Khera,
  • Mumtaz Manzoor,
  • Sabirov Sardor,
  • Abdulla Hayitov,
  • Ramesh Sharma,
  • Imed Boukhris

摘要

The goal of this work is to study the mechanical, structural, electronic, optical, and thermoelectric properties of lead-free cubic ACaI3 (where A = Li and Na) perovskites for the first time. The goal is to explore their potential applications in renewable energy systems. To study the properties of the perovskites, we used first-principles calculations based on density functional theory and semi-classical Boltzmann transport theory, which were carried out using the WIEN2k code. Using the TB-mBJ approach, the electronic and optical characteristics were calculated. One of the most significant findings was that when Na replaced Li, the compound band gaps decreased. The compounds demonstrated ductile behavior alongside chemical, mechanical, and thermodynamic stability. The studied materials also have outstanding optical characteristics, such as high absorption coefficients, optical conductivity, and low optical reflectivity. The optical results indicate that these composites are appropriate for UV optoelectronic and allied applications. Both materials under examination exhibit p-type semiconducting characteristics, as indicated by positive values of the Seebeck coefficient. They are promising candidates for high-temperature thermoelectric devices because their calculated thermoelectric properties indicate a strong power factor, good electrical conductivity, and satisfactory figure of merit values.