Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab-initio Calculations

Abstract

Some physical features such as structural, electronic, optic and elastic of RhBiSe compound were investigated theoretically by Density Functional Theory within Generalized Gradient Approximation. The lattice parameter, total ground state energy, bond types and lengths were calculated in the structural features frame. Focusing on the electronic properties has shown that RhBiSe is a semiconductor with an indirect band gap. The density of states and partial density of states were also demonstrated. Fundamental optic features obtained and it is noticed that RhBiSe is very convenient for the optical application areas such as optoelectronic devices. It was also exhibited that RhBiSe is a fragile material. The calculations on elastic features also revealed that RhBiSe is a mechanically stable, elastically anisotropic material with a high thermoelectric conductivity property.