ÉTUDE AB-INITIO DES PROPRIÉTÉS PHYSIQUES DE L’ALLIAGE Sr2CuBi

Abstract

We investigated the structural, electronic, optical and thermoelectric properties of the Sr2CuBi alloy using the Full Potential Augmented Plane Wave (FP-LAPW) method. The exchange and correlation potential was treated using both the generalized gradient approximation (GGA-PBE) and the modified Becke and Johnson potential (mBJ-GGA). The band structure and the density of state show that the Sr2CuBi alloy is a direct gap semiconductor. The calculated optical properties reveal a strong response of this material in the energy range between visible light and the extreme IR regions, which makes them good candidates for optoelectronic applications. Thermoelectric parameters, such as thermal conductivity, electrical conductivity, Seebeck coefficient, power factor and figure of merit are also calculated. We note that the Sr2CuBi alloy shows promising thermoelectric properties