Journal
INTERNATIONAL JOURNAL OF COMPUTATIONAL MATERIALS SCIENCE AND ENGINEERING
Volume 13, Issue 1, Pages -Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S2047684123500136
Keywords
DFT; ZnO; thermoelectric properties
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In this study, the thermoelectric properties of the most stable phases of ZnO were calculated as a function of temperature and doping using first-principle calculations combined with the semi-classical equation of Boltzmann. The nature of electrical conductivity was determined, and the Seebeck coefficient and figure of merit were calculated for three structures a s a function of charge carrier concentration. The rocksalt phase exhibited the highest figure of merit at high doping concentration.
In this study, we have calculated thermoelectric properties as a function of temperature and doping of the most stable phases of ZnO using first-principle calculations combined with semi-classical equation of Boltzmann. The nature of electrical conductivity is determined; the coefficient of Seebeck and figure of merit as a function of a charge carrier concentration of three structures studied are calculated. At high doping concentration, the rocksalt phase shows the best figure of merit.
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