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Abstract <p>Perovskites are the most versatile class of materials. Among these, double perovskites attracted high attention in recent times for green energy applications. Current work focuses K<sub>2</sub>InGaX<sub>6</sub> (X = Cl, Br or I) compounds for the structural, optoelectronic, Mechanical, Thermoelectric and Transport properties using density functional theory. It is unequivocally established that the computed compounds demonstrate structural and mechanical stability. The stability of K<sub>2</sub>InGaX<sub>6</sub> (X = Cl, Br or I) cubic structures were examined by employing Goldsmith’s tolerance (0.83, 0.82 and 0.81), octahedral (0.56, 0.52 and 0.46) and formation energy (−&#xa0;2.32, −&#xa0;1.96 and −&#xa0; 1.44), respectively. The compounds are elastically also stable and ductile in nature. The TB-mBJ investigation reveals indirect band gaps of 1.97, 1.13 and 0.30&#xa0;eV (semiconductor) for K<sub>2</sub>InGaX<sub>6</sub> (X = Cl, Br or I). The findings reveal the high optical performance of K<sub>2</sub>InGaX<sub>6</sub> (X = Cl, Br or I). Higher Absorption of K<sub>2</sub>InGaX<sub>6</sub> (X = Cl, Br or I) suggest promising applications for optoelectronics. Among other compounds in thermoelectric performance, K<sub>2</sub>InGaBr<sub>6</sub> is a prominent candidate for high thermoelectric efficiency.</p> Graphical Abstract <p></p>

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Exploring the Structural, Mechanical and Optical Properties of K2InGaX6 (X = Cl, Br or I) Compounds by Density Functional Theory

  • 期刊论文

  • 发表日期：

    2025年4月9日

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  • Nabeel Israr,
  • Shamim Khan,
  • Adel El-marghany,
  • Muhammad Awais Jehangir,
  • Shakeel Shakeel,
  • G. Murtaza

摘要

Abstract

Perovskites are the most versatile class of materials. Among these, double perovskites attracted high attention in recent times for green energy applications. Current work focuses K2InGaX6 (X = Cl, Br or I) compounds for the structural, optoelectronic, Mechanical, Thermoelectric and Transport properties using density functional theory. It is unequivocally established that the computed compounds demonstrate structural and mechanical stability. The stability of K2InGaX6 (X = Cl, Br or I) cubic structures were examined by employing Goldsmith’s tolerance (0.83, 0.82 and 0.81), octahedral (0.56, 0.52 and 0.46) and formation energy (− 2.32, − 1.96 and −  1.44), respectively. The compounds are elastically also stable and ductile in nature. The TB-mBJ investigation reveals indirect band gaps of 1.97, 1.13 and 0.30 eV (semiconductor) for K2InGaX6 (X = Cl, Br or I). The findings reveal the high optical performance of K2InGaX6 (X = Cl, Br or I). Higher Absorption of K2InGaX6 (X = Cl, Br or I) suggest promising applications for optoelectronics. Among other compounds in thermoelectric performance, K2InGaBr6 is a prominent candidate for high thermoelectric efficiency.

Graphical Abstract