First-principles study of the structural, electronic, optical, and thermoelectric properties of the RhVZ (Z= Si, Ge, Sn)

Abstract

In this work, we have explored half-Heusler RhVZ (Z ​= ​Si, Ge, Sn) with 18 valence electrons per unit cell within the Density Functional Theory (DFT). The structural, electronic, optical, thermoelectric, and phonon properties have been investigated. The structural properties such as lattice constant, bulk modulus, and pressure derivative of bulk modulus have been reported. All materials are semiconductors with a narrow bandgap as it is concluded from the electronic band structure, and the phonon dispersion approve the dynamical stability, meanwhile, the absorption coefficient is found to be around 104 ​cm−1 in the visible region indicating that these materials can be used in Photovoltaic applications. The semi-classical Boltzmann transport equation used to calculate the thermoelectric characteristics and all materials under investigation show high performance in the p-type region due to the valence band degeneracy. The thermoelectric analysis provided show that the power factor of the materials lies on 3.12 ​× ​10−3, 3.26 ​× ​10−3, and 6.52 ​× ​10−3 ​W/msK2 for RhVSi, RhVGe, and RhVSn respectively, the figure of merit ZT reaches the maximum value of 0.8 ​at room temperature indicating that those materials are suitable for thermo-generation application at near room temperature. However, we found that RhVSn is more suitable for thermoelectric applications with its high ZT values more than RhVSi, and RhVGe compounds.