Browsing by Author "Musanyia, Ibrahim"

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Optoelectronic and Thermoelectric Properties of the K2sbau Zintl Phase Ternary Compound Using First Principles Methods
(ELSEVIER, 2025) Musanyia, Ibrahim; Mbiloa, Mwende; Musembia, Robinson; Kachiraa, John; Nyongesaa, Francis; Nyamungaa, Martin; Wafula, Samuel
This study investigates the K2SbAu ternary compound using first-principles methods grounded in density func tional 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 ultra violet–visible range. The computed thermoelectric figure of merit was 0.71. Consequently, based on its elec tronic, optical, and thermoelectric properties, K2SbAu is a promising candidate for optoelectronic and thermoelectric devices. These findings provide a foundation for further experimental investigation.