Ab initio study of electronic, optical and thermoelectric character of intermetallic compounds XGa3 (X = Fe, Ru, Os)

The electronic, optical and thermoelectric response of inter-metallic semiconductor MGa3 (M = Fe, Ru, Os) in the tetragonal phase have been evaluated using PBEsol–mBJ approximation under the framework of DFT. The electronic properties demonstrate the indirect band gap values of these materials. The optical behavior predicted in terms of dielectric function, extinction coefficient, refractive index, optical conductivity, absorption coefficient, energy loss factor, and reflectivity. Moreover, the development of studied materials by changing the temperature is investigated by calculating the thermoelectric properties using BoltzTraP code. Therefore, ab initio calculations of the novel compounds is beneficial for the industry for their promising applications in energy renewable devices.