Utilizing Boltzmann transport equations, structural, electronic, elastic, and thermoelectric properties, as well as thermodynamic stability of RhVSi and CoVSi half-Heusler compounds were investigated using the first-principle calculations in the framework of the density functional theory. The results of structural and elastic calculations and the thermodynamic phase diagrams indicate that these compounds are stable in the MgAgAs-type cubic structure with the F\(\overline{4}\)3m space group. The electronic structure was calculated using the Generalized Gradient Approximation with Tran–Blaha potential. It was found that both RhVSi and CoVSi are non-magnetic semiconductors with indirect gaps along X–W direction with values of 1.20 eV and 0.92 eV, respectively. High ZT values at 1000 K of 0.79 and 0.78 were obtained for RhVSi and CoVSi. The maximum value of the Seebeck coefficient (S) value for RhVSi and CoVSi is about \(244\,\frac{{\upmu {\text{V}}}}{{\text{K}}}\) and \(226\,\frac{{\upmu {\text{V}}}}{{\text{K}}}\), respectively. The phonon dispersions reveal that the structures of these compounds are stable.

利用玻尔兹曼输运方程，在密度泛函理论的框架内，采用第一性原理研究了RhVSi和CoVSi半霍斯勒化合物的结构，电子，弹性和热电性质，以及热力学稳定性。结构和弹性计算的结果以及热力学相图表明，这些化合物在F \（\ overline {4} \） 3m空间群的MgAgAs型立方结构中是稳定的。使用具有Tran–Blaha势的广义梯度逼近法计算电子结构。结果发现，RhVSi和CoVSi均为非磁性半导体，在X – W方向上有间接间隙方向分别为1.20 eV和0.92 eV。RhVSi和CoVSi在1000 K下的高ZT值分别为0.79和0.78。RhVSi和CoVSi的塞贝克系数（S）的最大值约为\（244 \，\ frac {{\ upmu {\ text {V}}}} {{\ text {K}}} \}和\分别为（226 \，\ frac {{\ upmu {\ text {V}}}} {{\ text {K}}} \\）。声子分散体表明这些化合物的结构是稳定的。