Scholarlink

<p>The present study focuses on the theoretical investigation of the optoelectronic and thermoelectric attributes of Rb<sub>2</sub>TlAsX<sub>6</sub> (X = Cl, Br) double perovskites utilizing the Density Functional Theory (DFT) approach. Tolerance factor, octahedral factors, and negative formation energy confirm the stability. The electronic band structures of Rb<sub>2</sub>TlAsCl<sub>6</sub> and Rb<sub>2</sub>TlAsBr<sub>6</sub> exhibit narrow direct band gaps of 0.62 and 0.45&#xa0;eV, respectively. Major transition and recombination of electrons have been found between the p states of X atoms and As. Optical characteristics are analyzed in terms of dielectric constants, refraction, reflectivity, and optical loss. Absorption coefficient ensures the absorption zone in the infrared and near-visible range. The transport properties revealed their significant electrical conductivity, Seebeck coefficient, and low thermal conductivity values. The large figure of merit (ZT) values of 0.95 and 0.96 for these materials at room temperature (300&#xa0;K) elucidate their importance for thermoelectric applications. Therefore, comprehensive optical and transport characteristics analysis confirms their use for green energy applications.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Study of electronic, optical, and thermoelectric aspects of double perovskites Rb2TlAsX6 (X = Cl, Br) for green energy applications: a DFT approach

  • 期刊论文

  • 发表日期：

    2025年2月26日

查看全文
  • Ahmad Ayyaz,
  • Ali El-Rayyes,
  • Hafiz Irfan Ali,
  • Imen Kebaili,
  • M. Basit Shakir,
  • Imam Saheb Syed,
  • Q. Mahmood

摘要

The present study focuses on the theoretical investigation of the optoelectronic and thermoelectric attributes of Rb2TlAsX6 (X = Cl, Br) double perovskites utilizing the Density Functional Theory (DFT) approach. Tolerance factor, octahedral factors, and negative formation energy confirm the stability. The electronic band structures of Rb2TlAsCl6 and Rb2TlAsBr6 exhibit narrow direct band gaps of 0.62 and 0.45 eV, respectively. Major transition and recombination of electrons have been found between the p states of X atoms and As. Optical characteristics are analyzed in terms of dielectric constants, refraction, reflectivity, and optical loss. Absorption coefficient ensures the absorption zone in the infrared and near-visible range. The transport properties revealed their significant electrical conductivity, Seebeck coefficient, and low thermal conductivity values. The large figure of merit (ZT) values of 0.95 and 0.96 for these materials at room temperature (300 K) elucidate their importance for thermoelectric applications. Therefore, comprehensive optical and transport characteristics analysis confirms their use for green energy applications.