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Ab initio prediction of the structural, optoelectronic and thermoelectric properties of double half-Heusler (DHH) ScXRh2Bi2 (X = Nb, Ta) alloys DFT study results
Indian Journal of Physics ( IF 2 ) Pub Date : 2024-01-20 , DOI: 10.1007/s12648-024-03073-y
M. Boudjelal , K. Bouhadjer , M. Matougui , S. Bentata , V. Srivastata , S. Bin-Omran , R. Khenata

The physical performance of the double half-Heusler compounds, namely ScNbRh2Bi2 and ScTaRh2Bi2 based on structural, electronic, optical and thermoelectric properties, has been investigated. The information gathered showed that both substances are stable nonmagnetic alloys. The electronic characteristics of ScNbRh2Bi2 and ScTaRh2Bi2 exhibit direct energy band gaps of 0.629 and 0.903 eV, respectively. The optical properties reveal a high absorption coefficient that increases steadily over the visible light spectrum. These substances also have high visible-spectrum reflectivity, making them perfect for optoelectronic uses like solar and photovoltaic cells. Furthermore, these materials are an extraordinary possibility for thermoelectric applications because of their high figure of legitimacy and Seebeck coefficient (S) values. However, there are no hypothetical or exploratory data for these compounds to compare with what we reported. We think that the ongoing review will be beneficial for upcoming experimenters trying to tentatively assemble these synthetic compounds.



中文翻译:

双半赫斯勒 (DHH) ScXRh2Bi2 (X = Nb, Ta) 合金 DFT 研究结果的结构、光电和热电性能的从头预测

基于结构、电子、光学和热电性质,研究了双半霍斯勒化合物ScNbRh 2 Bi 2和ScTaRh 2 Bi 2的物理性能。收集到的信息表明,这两种物质都是稳定的非磁性合金。ScNbRh 2 Bi 2和ScTaRh 2 Bi 2的电子特性分别表现出0.629和0.903 eV的直接能带隙。光学特性显示出在可见光谱范围内稳定增加的高吸收系数。这些物质还具有高可见光谱反射率,非常适合太阳能和光伏电池等光电用途。此外,这些材料由于其高合法性和塞贝克系数 (S) 值,在热电应用中具有非凡的可能性。然而,这些化合物没有假设或探索性数据与我们报道的进行比较。我们认为正在进行的审查将有利于即将尝试尝试组装这些合成化合物的实验者。

更新日期:2024-01-21
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