Ibrahim Musanyi , Mwende Mbilo , Robinson Musembi , John Kachira , Francis Nyongesa , Martin Nyamunga , Samuel Wafula
{"title":"Optoelectronic and thermoelectric properties of the K2SbAu zintl phase ternary compound using first principles methods","authors":"Ibrahim Musanyi , Mwende Mbilo , Robinson Musembi , John Kachira , Francis Nyongesa , Martin Nyamunga , Samuel Wafula","doi":"10.1016/j.cocom.2025.e01073","DOIUrl":null,"url":null,"abstract":"<div><div>This study investigates the K<sub>2</sub>SbAu ternary compound using first-principles methods grounded in density functional theory (DFT) to advance optoelectronic technology. The comprehensive analysis predicts the structural, electronic, elastic, mechanical, thermodynamic, optical, and thermoelectric properties of the compound. The lattice parameters of K<sub>2</sub>SbAu align with experimentally observed values. Structural stability was confirmed through the enthalpy of formation, which was negative, indicating thermodynamic stability and the feasibility of experimental synthesis. The electronic properties reveal narrow indirect band gaps ranging from 0.78 to 1.84 eV, depending on the approximation used. The study establishes that the valence bands in K<sub>2</sub>SbAu are primarily formed through the hybridization of Au<em>3d</em> and Sb<em>2p</em> states, while the hybridization of Au<em>2p</em> states mainly forms the conduction band. The compound was found to be mechanically stable based on elastic analysis and was characterized as ductile, ionic, and anisotropic. K<sub>2</sub>SbAu exhibited high optical absorption in the ultraviolet–visible range. The computed thermoelectric figure of merit was 0.71. Consequently, based on its electronic, optical, and thermoelectric properties, K<sub>2</sub>SbAu is a promising candidate for optoelectronic and thermoelectric devices. These findings provide a foundation for further experimental investigation.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01073"},"PeriodicalIF":3.9000,"publicationDate":"2025-06-04","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/S2352214325000723","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
This study investigates the K2SbAu ternary compound using first-principles methods grounded in density functional theory (DFT) to advance optoelectronic technology. The comprehensive analysis predicts the structural, electronic, elastic, mechanical, thermodynamic, optical, and thermoelectric properties of the compound. The lattice parameters of K2SbAu align with experimentally observed values. Structural stability was confirmed through the enthalpy of formation, which was negative, indicating thermodynamic stability and the feasibility of experimental synthesis. The electronic properties reveal narrow indirect band gaps ranging from 0.78 to 1.84 eV, depending on the approximation used. The study establishes that the valence bands in K2SbAu are primarily formed through the hybridization of Au3d and Sb2p states, while the hybridization of Au2p states mainly forms the conduction band. The compound was found to be mechanically stable based on elastic analysis and was characterized as ductile, ionic, and anisotropic. K2SbAu exhibited high optical absorption in the ultraviolet–visible range. The computed thermoelectric figure of merit was 0.71. Consequently, based on its electronic, optical, and thermoelectric properties, K2SbAu is a promising candidate for optoelectronic and thermoelectric devices. These findings provide a foundation for further experimental investigation.