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<p>In the present venture, we have made a systematic effort to conduct an inclusive analysis of electro-optical as well as thermal properties of Rb<sub>2</sub>SbAuX<sub>6</sub> (X = Br, Cl) double perovskite materials using ab initio simulations and semi-classical Boltzmann theory. Additionally, the configuration we studied demonstrates ductility, evidenced by a higher Pugh’s ratio. Our findings indicate that Rb<sub>2</sub>SbAuX<sub>6</sub> (X = Br, Cl) exhibits lower energy levels, suggesting a favorable semiconductor nature. We identified an indirect bandgap ranging from 1.291 to 0.406&#xa0;eV using the TB-mBJ method for Rb<sub>2</sub>SbAuCl<sub>6</sub> and Rb<sub>2</sub>SbAuBr<sub>6</sub>, respectively. The optical properties were calculated and discussed in the photon energy range of 0–10&#xa0;eV to explain the interaction between light and matter. Moreover, the optical absorption spectra show sharp peaks, confirming electron transitions from the valence band to the conduction band. The thermoelectric figure of merit (ZT) is then predicted using the Seebeck coefficient, electrical conductivity coefficients, and thermal conductivity coefficients. The determined ZT values are 0.079 for Rb₂SbAuCl₆ and 0.17 for Rb₂SbAuBr₆, indicating their potential for room temperature thermal device applications. Thus, our results could serve as a foundation for future experimental studies investigating the properties of Rb<sub>2</sub>SbAuX<sub>6</sub> (X = Br, Cl) in unusual thermoelectric transport properties.</p>

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Optoelectronic and Thermoelectric Attributes in Lead Free Hybrid Double Perovskite Semiconductors Rb2SbAuX6 (X = Br, Cl) via DFT Study

  • 期刊论文

  • 发表日期：

    2025年5月15日

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  • Li Hongjie,
  • Aparna Dixit,
  • Anjali Kumari,
  • Jisha Annie Abraham,
  • Abhishek Kumar Mishra,
  • Ramesh Sharma,
  • Preeti Kumari,
  • Mohamed Kallel

摘要

In the present venture, we have made a systematic effort to conduct an inclusive analysis of electro-optical as well as thermal properties of Rb2SbAuX6 (X = Br, Cl) double perovskite materials using ab initio simulations and semi-classical Boltzmann theory. Additionally, the configuration we studied demonstrates ductility, evidenced by a higher Pugh’s ratio. Our findings indicate that Rb2SbAuX6 (X = Br, Cl) exhibits lower energy levels, suggesting a favorable semiconductor nature. We identified an indirect bandgap ranging from 1.291 to 0.406 eV using the TB-mBJ method for Rb2SbAuCl6 and Rb2SbAuBr6, respectively. The optical properties were calculated and discussed in the photon energy range of 0–10 eV to explain the interaction between light and matter. Moreover, the optical absorption spectra show sharp peaks, confirming electron transitions from the valence band to the conduction band. The thermoelectric figure of merit (ZT) is then predicted using the Seebeck coefficient, electrical conductivity coefficients, and thermal conductivity coefficients. The determined ZT values are 0.079 for Rb₂SbAuCl₆ and 0.17 for Rb₂SbAuBr₆, indicating their potential for room temperature thermal device applications. Thus, our results could serve as a foundation for future experimental studies investigating the properties of Rb2SbAuX6 (X = Br, Cl) in unusual thermoelectric transport properties.