Doping dependent on the p-type thermoelectric properties of ZnO: First principle calculation

HASSAN Ahmoum, Guojian Li, Yang Jin, Mourad Boughrara, Mohd Sukor Su’ait, Siddheshwar Chopra, D. P. Rai, Mohamed Kerouad, Qiang Wang


First principles calculations were used to investigate the structural, electronic, dielectric, optical and thermoelectric properties of Cu-X (where X= C, N, S, F, P) doped ZnO films. In this work, density functional theory based on the generalized-gradient-approximation plus Hubbard parameters (GGA+U) and Boltzmann transport theory have been used to calculate the electronic and thermoelectric properties, respectively. It is concluded that the Cu-F co-doped ZnO is n-type semiconductor while the others are p-type semiconductors. All the simulated materials are found to be transparent in the visible region with varying values of the electronic band gap. Furthermore, Cu-S co-doped ZnO exhibits the best thermoelectric performance amongst all the other co-doped elements.


First Principle; P-type ZnO; Transmittance; Thermoelectric

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ISSN: 2509-2065

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