A first principles insight of non-toxic lead-free inorganic halides KInX3 (X=F, Cl, Br and I) for visible-light photocatalytic water splitting application

• Published in: Materials research bulletin Vol. 186; p. 113328
• Main Authors: Masood, M. Kashif, Khan, Wahidullah, Saeed, Adnan, Alam, Mohammad Mahtab, Khan, Niqab, Hussain, Muhammad Khalid
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.06.2025
• Subjects: Band gap; DFT; Optical conductivity; Photocatalytic; Water splitting, OER, HER; Photocatalytic; DFT; Band gap; Water splitting, OER, HER; Optical conductivity
• ISSN: 0025-5408
• DOI: 10.1016/j.materresbull.2025.113328

•KInX3 halides are lead-free materials suitable for renewable energy and photocatalytic applications.•KInX3 compounds are thermodynamically stable and mechanically ductile.•KInX3 are p-type semiconductor compunds with an indirect band gap..•KInX3 show strong potential for visible-light-driven photocatalytic water splitting, especially for oxygen evolution. The novel halide perovskite materials have been the subject of current innovation in optoelectronic technology. Lead halide perovskites have received a great deal of study attention. Nevertheless, lead is harmful; research is still being done to find substitutes devoid of lead. Therefore, the properties of the novel halide perovskites KInX3 (where X is F, Cl, Br, and I) are investigated in this study using the DFT method. KInX3 is examined to determine its structural, mechanical, thermodynamics, and optoelectronic properties making it suitable for use in renewable energy and photocatalytic water-splitting applications. It has been discovered that KInX3 halides are thermodynamically stable materials, and p-type semiconductor compounds with an indirect band gap energy are promising for the desirable application. Furthermore, elastic constants were calculated to understand the material's mechanical properties. The mechanical stability of these compounds is demonstrated by the positive values of the elastic constant Cij, as revealed by the results, and ductile behavior. UV and visible light absorption of optical conductivity can be used to infer significant performance in optoelectronic applications. The band edges of the KInX3 halides are remarkable for the visible light range of photocatalytic water-splitting reactions. However, it is more promising for the oxygen evolution reactions. [Display omitted]