Band structure and thermoelectric properties of Cu_2O from GGA and GGA+U approaches

摘要

Electronic band structures and thermoelectric (TE) properties of cuprous oxide crystallizing in the Pn3m space group are investigated using the linearized augmented plane wave method. The generalized gradient approximation (GGA) and GGA+U approaches are adopted for calculations at the level of the density functional theory. After achieving the ground state of the crystal, the electronic band structures are calculated. The ab initio calculations are interfaced with the Boltzmann transport equations to unveil TE properties. We have found the Seebeck coefficient, power factor and electrical conductivity to compute the electronic fitness function (EFF) further. The effect of temperature is also studied. The EFF suggests that the material may become a useful TE material after p-type doping.