Fozia Aslam , Ammad Ul Islam , Salamat Ullah Khan Niazi , Afaf Khadr Alqorashi , Gamil A.A.M. Al-Hazmi , Mahvish Shaheen , Sanam Saleem , Syed Muhammad Kazim Abbas Naqvi
{"title":"多功能K2RbInX6 (X = Cl, Br)卤化物钙钛矿光电子和热电应用的理论探索","authors":"Fozia Aslam , Ammad Ul Islam , Salamat Ullah Khan Niazi , Afaf Khadr Alqorashi , Gamil A.A.M. Al-Hazmi , Mahvish Shaheen , Sanam Saleem , Syed Muhammad Kazim Abbas Naqvi","doi":"10.1016/j.cocom.2025.e01134","DOIUrl":null,"url":null,"abstract":"<div><div>Lead-free halide double perovskites (HDPs) have emerged as promising alternatives to toxic lead-based materials for energy conversion technologies. However, correlating their intrinsic optoelectronic and thermoelectric (TE) properties with structural stability remains a challenge. In this work, the structural, elastic, electronic, optical, and TE behavior of K<sub>2</sub>RbInX<sub>6</sub> (X = Cl, Br) perovskites is systematically examined using first-principles calculations. The results confirm cubic symmetry and thermodynamic stability, with favorable tolerance factors and negative formation energy values. Importantly, the direct bandgap (E<sub>g</sub>) nature (3.49 eV for Cl and 2.51 eV for Br) combined with strong UV–visible absorption and low reflectivity supports their applicability in photonic devices. The elastic moduli indicate moderate anisotropy and ductile mechanical behavior, while transport simulations reveal high Seebeck coefficients (S) and low thermal conductivities, contributing to significant ZT values of ∼0.77 at 150 K. These features suggest efficient phonon suppression and improved carrier transport. The insights into structure property relationships in K<sub>2</sub>RbInX<sub>6</sub> provide a strategic framework for the rational design of multifunctional perovskite materials with enhanced performance in both optoelectronic and TE devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01134"},"PeriodicalIF":3.9000,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical exploration of multi-functional K2RbInX6 (X = Cl, Br) halide perovskites for optoelectronic and thermoelectric applications\",\"authors\":\"Fozia Aslam , Ammad Ul Islam , Salamat Ullah Khan Niazi , Afaf Khadr Alqorashi , Gamil A.A.M. Al-Hazmi , Mahvish Shaheen , Sanam Saleem , Syed Muhammad Kazim Abbas Naqvi\",\"doi\":\"10.1016/j.cocom.2025.e01134\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Lead-free halide double perovskites (HDPs) have emerged as promising alternatives to toxic lead-based materials for energy conversion technologies. However, correlating their intrinsic optoelectronic and thermoelectric (TE) properties with structural stability remains a challenge. In this work, the structural, elastic, electronic, optical, and TE behavior of K<sub>2</sub>RbInX<sub>6</sub> (X = Cl, Br) perovskites is systematically examined using first-principles calculations. The results confirm cubic symmetry and thermodynamic stability, with favorable tolerance factors and negative formation energy values. Importantly, the direct bandgap (E<sub>g</sub>) nature (3.49 eV for Cl and 2.51 eV for Br) combined with strong UV–visible absorption and low reflectivity supports their applicability in photonic devices. The elastic moduli indicate moderate anisotropy and ductile mechanical behavior, while transport simulations reveal high Seebeck coefficients (S) and low thermal conductivities, contributing to significant ZT values of ∼0.77 at 150 K. These features suggest efficient phonon suppression and improved carrier transport. The insights into structure property relationships in K<sub>2</sub>RbInX<sub>6</sub> provide a strategic framework for the rational design of multifunctional perovskite materials with enhanced performance in both optoelectronic and TE devices.</div></div>\",\"PeriodicalId\":46322,\"journal\":{\"name\":\"Computational Condensed Matter\",\"volume\":\"45 \",\"pages\":\"Article e01134\"},\"PeriodicalIF\":3.9000,\"publicationDate\":\"2025-09-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Condensed Matter\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2352214325001340\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Condensed Matter","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2352214325001340","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
Theoretical exploration of multi-functional K2RbInX6 (X = Cl, Br) halide perovskites for optoelectronic and thermoelectric applications
Lead-free halide double perovskites (HDPs) have emerged as promising alternatives to toxic lead-based materials for energy conversion technologies. However, correlating their intrinsic optoelectronic and thermoelectric (TE) properties with structural stability remains a challenge. In this work, the structural, elastic, electronic, optical, and TE behavior of K2RbInX6 (X = Cl, Br) perovskites is systematically examined using first-principles calculations. The results confirm cubic symmetry and thermodynamic stability, with favorable tolerance factors and negative formation energy values. Importantly, the direct bandgap (Eg) nature (3.49 eV for Cl and 2.51 eV for Br) combined with strong UV–visible absorption and low reflectivity supports their applicability in photonic devices. The elastic moduli indicate moderate anisotropy and ductile mechanical behavior, while transport simulations reveal high Seebeck coefficients (S) and low thermal conductivities, contributing to significant ZT values of ∼0.77 at 150 K. These features suggest efficient phonon suppression and improved carrier transport. The insights into structure property relationships in K2RbInX6 provide a strategic framework for the rational design of multifunctional perovskite materials with enhanced performance in both optoelectronic and TE devices.