Thermoelectric Properties of CuS Doped with P, As, Sb and Bi-Theoretical and Experimental Studies.

The aim of this work was to investigate the possibility of doping copper sulfide CuS with selected fifth-group elements, potentially having a positive effect on the thermoelectric properties of the resulting materials. For the selected model structures, theoretical calculations and an analysis of the electronic structure and changes in the enthalpy of formation due to doping were performed using the WIEN2k package employing the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method within density functional theory (DFT) formalism. Polycrystalline materials with the nominal composition of CuSX ( = P, As, Sb, Bi) were synthesized in quartz ampoules, then sintered using the spark plasma sintering (SPS) technique and "SPS melting" method.