Thermoelectric properties of Cu‐Sb system compounds from density functional theory calculations

Abstract

AbstractIn this work, the thermoelectric properties of Cu‐Sb system compounds have been investigated to understand their relation with the electronic structures. The approach used is a theoretical one that combines the density functional theory, the Boltzmann transport theory, and the quantum theory of atoms in molecules. The results show that the Seebeck effect in metallic systems originates from the existence of various types of chemical bonds. However, this feature is not sufficient enough to generate effective thermoelectric effect. As in semi‐conducting compounds, the intrinsic driving force for thermoelectric effect remains the variation of the density of states near the Fermi level.