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<p>Density functional theory investigations have been conducted to examine the mechanical, electronic, optical, and thermoelectric properties of halide double perovskites (DPs) Rb<sub>2</sub>AgMCl<sub>6</sub> (M = As, Co, Rh). The mechanical stability of these double perovskites (DPs) is analyzed by calculating parameters such as elastic constants, Pugh’s ratio, Poisson’s ratio, and anisotropy. Analysis of the electronic structure shows that the computed band gap of these compounds lies in the visible range of 1.84 to 2.18&#xa0;eV. To examine the interaction of incident light with investigated DPs, optical parameters such as absorption, optical conductivity, dielectric tensor, energy loss, reflectivity and refraction, have been analyzed. In the visible and ultraviolet regions these DPs exhibit strong absorption and optical conductivity, along with low energy loss and reflectivity, making them suitable for applications such as solar cells, photodetectors, LEDs, and other optoelectronic devices. Furthermore, the thermoelectric properties of these compounds have been studied in order to assess their suitability for applications in thermoelectrics. These DPs demonstrate suitable values for the Seebeck coefficient, power factor, and electronic figure of merit, highlighting their potential as promising p-type thermoelectric materials for detailed study.</p>

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Investigation of Double Halide Perovskites Materials Rb2AgMCl6 (M = As, Co, Rh) for Their Electronic, Optoelectronic, and Thermoelectric Properties

  • 期刊论文

  • 发表日期：

    2025年3月29日

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  • Nidhi Choudhary,
  • Kishor Kumar,
  • Jagrati Sahariya,
  • Amit Soni

摘要

Density functional theory investigations have been conducted to examine the mechanical, electronic, optical, and thermoelectric properties of halide double perovskites (DPs) Rb2AgMCl6 (M = As, Co, Rh). The mechanical stability of these double perovskites (DPs) is analyzed by calculating parameters such as elastic constants, Pugh’s ratio, Poisson’s ratio, and anisotropy. Analysis of the electronic structure shows that the computed band gap of these compounds lies in the visible range of 1.84 to 2.18 eV. To examine the interaction of incident light with investigated DPs, optical parameters such as absorption, optical conductivity, dielectric tensor, energy loss, reflectivity and refraction, have been analyzed. In the visible and ultraviolet regions these DPs exhibit strong absorption and optical conductivity, along with low energy loss and reflectivity, making them suitable for applications such as solar cells, photodetectors, LEDs, and other optoelectronic devices. Furthermore, the thermoelectric properties of these compounds have been studied in order to assess their suitability for applications in thermoelectrics. These DPs demonstrate suitable values for the Seebeck coefficient, power factor, and electronic figure of merit, highlighting their potential as promising p-type thermoelectric materials for detailed study.