Theoretical Study of Half-Heusler CsXAs (X = Ca, Sr, and Ba) from First Principle Calculations

The structural, electronic, optical, and thermoelectric properties of Cs-based CsXAs (X = Ca, Sr, Ba) cubic compounds have been studied through density functional theory. The electronic properties are described through band structure and density of states which show that the studied materials have direct bandgap located at gamma symmetric point. The optical behavior of these materials has been analyzed in terms of absorption coefficient, dielectric function, refractive index, reflectivity, optical conductivity, energy loss, and extinction coefficient. Moreover, the BoltzTraP code is used to study the material response to temperature, and it has been elaborate through electrical conductivity, thermal conductivity, power factor, and Seebeck coefficient. Thermoelectric and optical properties of these materials are studied through first principle calculation, and it develops a new route towards the potential energy renewable devices.