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<p>In this article, precise physical properties of vacancy-ordered double perovskites Tl2HfZ6 are investigated utilising the density functional theory FP-LAPW approach. We use the spin–orbit coupling (SOC) effect because the substances under consideration include heavy compounds. The tolerance factor, as well as other factors such as formation and cohesive energy, were used to determine material stability. For Tl<sub>2</sub>HfCl<sub>6</sub> (Tl<sub>2</sub>HfBr<sub>6</sub>), the PBE-GGA potential with SOC gives an indirect band gap of 3.76 (2.90) eV, which is in good accord with the existing literature. Density of states and valence electron density distribution computations are used to examine the characteristics of chemical bonds. The computed band structure was used to predict optical response functions. In the visible spectrum of sunlight, both substances under investigation have a notable absorption coefficient. The thermoelectric characteristics were examined using the semi-classical Boltzmann transport theory. Thermoelectric properties have computed to analyse the thermal stability terms of temperature range 200–1200&#xa0;K. The significant figure of merit values at room temperature emphasises their importance for thermoelectric applications.</p>

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A comprehensive density functional theory screening on optoelectronic and thermoelectric properties of the lead-free halide vacancy ordered double perovskite Tl2HfZ6 (Z = Cl, Br)

  • 期刊论文

  • 发表日期：

    2025年9月15日

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  • Nazia Iram,
  • Aparna Dixit,
  • Ramesh Sharma,
  • Javed Ahmad,
  • Areej Fatima,
  • Mumtaz Manzoor

摘要

In this article, precise physical properties of vacancy-ordered double perovskites Tl2HfZ6 are investigated utilising the density functional theory FP-LAPW approach. We use the spin–orbit coupling (SOC) effect because the substances under consideration include heavy compounds. The tolerance factor, as well as other factors such as formation and cohesive energy, were used to determine material stability. For Tl2HfCl6 (Tl2HfBr6), the PBE-GGA potential with SOC gives an indirect band gap of 3.76 (2.90) eV, which is in good accord with the existing literature. Density of states and valence electron density distribution computations are used to examine the characteristics of chemical bonds. The computed band structure was used to predict optical response functions. In the visible spectrum of sunlight, both substances under investigation have a notable absorption coefficient. The thermoelectric characteristics were examined using the semi-classical Boltzmann transport theory. Thermoelectric properties have computed to analyse the thermal stability terms of temperature range 200–1200 K. The significant figure of merit values at room temperature emphasises their importance for thermoelectric applications.