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This work represents to comprehensively investigate the electronic, optical, and thermoelectric attributes of halide double perovskites Rb2TlAsX6 (X = Cl, Br) compounds. Employing computational methods with the PBE-96 and PBEsol exchange–correlation functions within NanoDcal and Wien2k codes, various properties are meticulously analyzed, including the electronic, optical, and thermoelectric responses. The calculated band gap values reveal a noteworthy difference between Rb2TlAsCl6 and Rb2TlAsBr6, with the former exhibiting a band gap of 1.29 eV and the latter measuring at 0.93 eV. Such distinctions suggest potential disparities in their suitability for photovoltaic applications. Furthermore, a comprehensive exploration of energy bands, density of states, dielectric tensor, absorption, reflectivity, and Seebeck coefficient offers valuable insights into the electronic, optical, and thermoelectric behaviors of these compounds. The culmination of these analyses underscores the promising prospects of Rb-based halide double perovskites for various optoelectronic and thermoelectric applications, attributed to their narrow band gap, robust light absorption capability, high room-temperature Seebeck coefficient, minimal toxicity, and environmental stability.

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A DFT Investigation of Rb2TlAsX6 (X = Cl, Br) Halide Double Perovskites Materials for Photovoltaic Application

  • 会议论文

  • 发表日期：

    2025年

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  • Kailash Rangar,
  • Kanchan Rawat,
  • Jagrati Sahariya,
  • Amit Soni

摘要

This work represents to comprehensively investigate the electronic, optical, and thermoelectric attributes of halide double perovskites Rb2TlAsX6 (X = Cl, Br) compounds. Employing computational methods with the PBE-96 and PBEsol exchange–correlation functions within NanoDcal and Wien2k codes, various properties are meticulously analyzed, including the electronic, optical, and thermoelectric responses. The calculated band gap values reveal a noteworthy difference between Rb2TlAsCl6 and Rb2TlAsBr6, with the former exhibiting a band gap of 1.29 eV and the latter measuring at 0.93 eV. Such distinctions suggest potential disparities in their suitability for photovoltaic applications. Furthermore, a comprehensive exploration of energy bands, density of states, dielectric tensor, absorption, reflectivity, and Seebeck coefficient offers valuable insights into the electronic, optical, and thermoelectric behaviors of these compounds. The culmination of these analyses underscores the promising prospects of Rb-based halide double perovskites for various optoelectronic and thermoelectric applications, attributed to their narrow band gap, robust light absorption capability, high room-temperature Seebeck coefficient, minimal toxicity, and environmental stability.