Ab initio prediction of the structural, optoelectronic and thermoelectric properties of double half-Heusler (DHH) ScXRh₂Bi₂ (X = Nb, Ta) alloys DFT study results

The physical performance of the double half-Heusler compounds, namely ScNbRh₂ Bi₂ 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. (author)