XVII-ICSMV

Ab-initio Assessment of Thermoelectric Properties of Cobalt-doped Zinc Oxide.

Not scheduled

20m

Museo Caracol (Ensenada, México)

Poster Theory and Simulation of Materials THEORY AND SIMULATION OF MATERIALS

Speaker

Josquin Sedas Tchumamo Nkouonga (Department of Physics, Faculty of Science, University of Douala, P.O. Box 24157, Douala, Cameroon)

Description

In this study, the thermoelectric properties of $Zn_{1-x}Co_xO$ (x=0.03, 0.1, 0.4) have been investigated by using the first principles calculations based on the combination of the density functional theory model "QUANTUM EXPRESSO” with the semi-classical transport theory software “BoltzTraP”. The DFT model has shown solid abilities to reproduce the electronic structure of the material of interest. The results input by the combined models show a clear reduction in the lattice thermal conductivity as the Co doping level is increased without affecting the electrical conduction. This enhances the dimensionless figure of merit zT of the material, which rises from 0.03 in the pure sample to 0.97 in the doped one at 400º C. It is also possible to note that Co-doping contributes to a considerable reduction in the bipolar effects that appear in the material at high temperatures.

This work was supported by

We thank the partial support from IRD Cameroon.

Reference

we have not cited any reference in the abstract.