Thermoelectric Properties of Zn-doped CdO

Thermoelectricity is a technology that achieves thermal-to-electric conversion and vice versa. It requires high performance thermoelectric compounds for effective conversion efficiency. The thermoelectric properties of CdO in the rocksalt structure, obtained by first principle calculations are presented. Many thermoelectric materials have low figures of merit hence low conversion efficiency. This research sought to carry out an ab initio study of thermoelectric properties of pristine and Zn-doped cadmium oxide. The properties were obtained by calculating the electronic structure dependent properties. Post processing of the DFT calculation was done using the BoltzTraP and Phono3py codes. From the seebeck coefficient CdO was found to be an n-type semiconductor with a figure of merit (ZT) of 0.30. All the results obtained on pure CdO systems were comparable to the existing literature. Doping was done using the supercell technique. We found 4% doping sufficient to yield a high PF of 10x10-4W/mK2 at 1000K. Hence, Zn doping enhances thermoelectric properties of CdO.