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<p>Perovskites are new materials for solar cells and thermoelectric power generators because of their exceptional performance, high stability, green credentials, and lack of lead. In order to investigate the potential of these new Pb-free ternary perovskites for use in green energy applications, we provide density functional theory computations for RhAO<sub>3</sub> (A = Hf and Ti). The octahedral and tolerance factor (τ<sub>G</sub>) indicates the structural stability of the materials in their cubic crystalline form, while their negative formation energy confirms their thermodynamic stability. The compound RhHfO<sub>3</sub> has an indirect bandgap of 1.28&#xa0;eV as determined by the Tran–Blaha modified Becke–Johnson (TB-mBJ potential. In contrast, the compound RhTiO<sub>3</sub>, which has a bandgap of 0.84&#xa0;eV, displays characteristics of a direct-bandgap semiconductor. The optical absorption results show that RhHfO<sub>3</sub> absorbs electromagnetic radiation in the range of 66–1.48&#xa0;µm and that RhTiO<sub>3</sub> perovskites absorb radiation in the range of 62–1.72&#xa0;µm. These absorption coefficient values are in the infrared–ultraviolet (IR–UV) range, indicating that these composites are potential candidates for solar cells and optoelectronic devices. Furthermore, the Seebeck coefficient, electrical conductivity, and thermal conductivity were all analyzed to clarify the thermoelectric efficiency. These materials are favorable for thermoelectric devices due to their considerable Seebeck coefficient (<i>S</i>), higher electrical conductivity, power factor, and figure of merit (<i>ZT</i>), which enhance their thermoelectric performance. In investigating the characteristics of Pb-free RhAO<sub>3</sub> (A = Hf and Ti) ternary perovskites, our results offer comprehensive insight. By confirming their stability, appropriate bandgaps, and outstanding thermoelectric properties, this study demonstrates their potential for use in solar cells and thermoelectric generators as environmentally friendly and renewable energy sources.</p>

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A Computational Study of the Role of Switching the Transition Metal Cation in Novel RhAO3 (A = Hf and Ti) Perovskites for Thermoelectric Applications

  • 期刊论文

  • 发表日期：

    2026年3月14日

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  • Abrar Nazir,
  • Ejaz Ahmad Khera,
  • Sattam Al Otaibi,
  • Khaled Althubeiti,
  • Mukhlisa Soliyea,
  • Minhaj Ali

摘要

Perovskites are new materials for solar cells and thermoelectric power generators because of their exceptional performance, high stability, green credentials, and lack of lead. In order to investigate the potential of these new Pb-free ternary perovskites for use in green energy applications, we provide density functional theory computations for RhAO3 (A = Hf and Ti). The octahedral and tolerance factor (τG) indicates the structural stability of the materials in their cubic crystalline form, while their negative formation energy confirms their thermodynamic stability. The compound RhHfO3 has an indirect bandgap of 1.28 eV as determined by the Tran–Blaha modified Becke–Johnson (TB-mBJ potential. In contrast, the compound RhTiO3, which has a bandgap of 0.84 eV, displays characteristics of a direct-bandgap semiconductor. The optical absorption results show that RhHfO3 absorbs electromagnetic radiation in the range of 66–1.48 µm and that RhTiO3 perovskites absorb radiation in the range of 62–1.72 µm. These absorption coefficient values are in the infrared–ultraviolet (IR–UV) range, indicating that these composites are potential candidates for solar cells and optoelectronic devices. Furthermore, the Seebeck coefficient, electrical conductivity, and thermal conductivity were all analyzed to clarify the thermoelectric efficiency. These materials are favorable for thermoelectric devices due to their considerable Seebeck coefficient (S), higher electrical conductivity, power factor, and figure of merit (ZT), which enhance their thermoelectric performance. In investigating the characteristics of Pb-free RhAO3 (A = Hf and Ti) ternary perovskites, our results offer comprehensive insight. By confirming their stability, appropriate bandgaps, and outstanding thermoelectric properties, this study demonstrates their potential for use in solar cells and thermoelectric generators as environmentally friendly and renewable energy sources.