用第一性原理方法研究K2SbAu - zintl相三元化合物的光电和热电性质

IF 3.9 Q3 PHYSICS, CONDENSED MATTER
Ibrahim Musanyi , Mwende Mbilo , Robinson Musembi , John Kachira , Francis Nyongesa , Martin Nyamunga , Samuel Wafula
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引用次数: 0

摘要

本研究利用基于密度泛函理论(DFT)的第一性原理方法来研究K2SbAu三元化合物,以促进光电技术的发展。综合分析预测了化合物的结构、电子、弹性、机械、热力学、光学和热电性质。K2SbAu的晶格参数与实验观测值一致。通过生成焓证实了结构的稳定性,生成焓为负,说明了热力学稳定性和实验合成的可行性。电子特性显示出窄的间接带隙,范围从0.78到1.84 eV,取决于所使用的近似。研究发现,K2SbAu中的价带主要通过Au3d和Sb2p态的杂化形成,而Au2p态的杂化主要形成导带。根据弹性分析发现该化合物具有机械稳定性,具有延展性、离子性和各向异性。K2SbAu在紫外-可见光范围内具有较高的光吸收。计算得到的热电优值为0.71。因此,基于其电子,光学和热电性质,K2SbAu是光电和热电器件的有前途的候选者。这些发现为进一步的实验研究提供了基础。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Optoelectronic and thermoelectric properties of the K2SbAu zintl phase ternary compound using first principles methods
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.
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来源期刊
Computational Condensed Matter
Computational Condensed Matter PHYSICS, CONDENSED MATTER-
CiteScore
3.70
自引率
9.50%
发文量
134
审稿时长
39 days
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