TB-mBJ Predictions of Thermoelectric and Optical Properties of Half-Heusler RuVBi alloy

Abstract

The thermoelectric and optical properties of the half-Heusler RuVBi compound were predicted using density functional theory (DFT). In other to have a precise band gap, the Tran-Blaha-modified Becke-John (TB-mBJ) approximation is employed. First, the formation energies were determined, and three structural phases were evaluated. The band structure and density of states of the RuVBi compound demonstrated semiconductor behaviour in the α phase and metallic behaviour in the other two phases. The TB-mBJ method was used to analyse the optical properties like dielectric function, reflectivity, conductivity, absorption, refractive index, and electron-energy-loss (eel). Thermoelectric (TE) properties, such as the figure of merit (ZT), Seebeck coefficient (S), electronic conductivity (σ/τ), thermal conductivity (κ/τ), and power factor (PF), were further examined using Boltzmann's transport theory. Based on these findings, RuVBi is a promising candidate for thermoelectric and optoelectronics device applications.