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<p>Our method comprises analyzing the optical and electrical characteristics of K<sub>2</sub>InBiX<sub>6</sub> (X = Cl, Br, I) halides using DFT. Through analysis of the band structures using the modified Becke-Johnson potential (mBJ), we discovered that the band gap is dramatically shifted from the visible to the infrared spectrum when the anions are changed from Cl to I within the range of 1.5 to 0.9&#xa0;eV bandgap. The optical absorption in the visible region is increased and the absorption edge is shifted from the visible to the infrared spectrum when Cl is substituted with Br and I. In comparison to K<sub>2</sub>InBiBr<sub>6</sub> and K<sub>2</sub>InBiCl<sub>6</sub>, the higher Seebeck coefficient in K<sub>2</sub>InBiI<sub>6</sub> indicates that a smaller bandgap is more appropriate for thermoelectric applications. Our computational study of the thermoelectric and optical characteristics suggests that K<sub>2</sub>InBiX<sub>6</sub> is a good fit for solar cell devices.</p>

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First-Principles Calculations of Halide Double Perovskite K2InBiX6 (X = Cl, Br, I) for Solar Cell Applications

  • 期刊论文

  • 发表日期：

    2025年3月7日

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  • Sadia Nazir,
  • N. A. Noor,
  • Furqan Majeed,
  • Sohail Mumtaz,
  • Khalid M. Elhindi

摘要

Our method comprises analyzing the optical and electrical characteristics of K2InBiX6 (X = Cl, Br, I) halides using DFT. Through analysis of the band structures using the modified Becke-Johnson potential (mBJ), we discovered that the band gap is dramatically shifted from the visible to the infrared spectrum when the anions are changed from Cl to I within the range of 1.5 to 0.9 eV bandgap. The optical absorption in the visible region is increased and the absorption edge is shifted from the visible to the infrared spectrum when Cl is substituted with Br and I. In comparison to K2InBiBr6 and K2InBiCl6, the higher Seebeck coefficient in K2InBiI6 indicates that a smaller bandgap is more appropriate for thermoelectric applications. Our computational study of the thermoelectric and optical characteristics suggests that K2InBiX6 is a good fit for solar cell devices.