Study On The Electronic Structure And Thermoelectric Properties Of CuMO₂using First Principles

Thermoelectric materials are functional materials, which can convert heat energy to electricity or reversely. Thermoelectric cooling devices and power generators have been extensively applied in cooling, waste heat harvesting, microelectronic space flight, they have the merit of reliability, noiseless, easy-maintenance and small volume. When environment pollution and energy problem becoming more and more critical, thermoelectric materials draws ours widespread attention.In recent years, there has been a renewed interest in delafossite compounds of general formula CUMO2, mainly concerning either fundamental research such as magnetic interactions in triangular lattices, or the search for new materials such as transparent p-type conducting oxides and more recently thermoelectric materials. So, understanding the relationships between chemical composition, structures, and thermoelectric properties is very interesting, and it can be helpful in order to design and optimize delafossite compounds for their integration in potential applications.In this paper, we have calculated the electronic structure of CUMO2, based on the density functional theory, and we obtain its conductivity and thermopower using the Boltzmann transportation theory which makes use of the constant relaxation time approximation. We calculated the doping dependence of the thermopower and conductivity for various temperatures, the temperature dependence of the thermopower and conductivity for various doping levels. The calculated results agreement with the experimental data well. This paper has good guidance for practical application.