Thermoelectric transport coefficients of n-doped CaTiO3, SrTiO3 and BaTiO3: A theoretical study |
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| Authors: | Rui-zhi Zhang Xiao-yun HuPing Guo Chun-lei Wang |
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| Affiliation: | a Department of Physics, National Key Laboratory of Photoelectric Technology and Functional Materials (Culture Base), National Photoelectric Technology and Functional Materials & Application of Science and Technology (International Cooperation Base) , Northwest University, Xi'an 710069, People's Republic of China
b School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China |
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| Abstract: | Boltzmann transport equations and density functional theory calculations were employed to calculate the thermoelectric transport coefficients of CaTiO3, SrTiO3 and BaTiO3. It was found that BaTiO3 has the largest Seebeck coefficient and power factor. Then the transport coefficients were analyzed using the ‘Tight Binding Model’. The band narrowing, caused by the increasing lattice constants from CaTiO3 to BaTiO3, was the main reason for the increasing Seebeck coefficients and the decreasing electrical conductivity. The calculated electrical conductivity and electronic thermal conductivity were in line with the Wiedemann-Franz law and the Lorenz factor was determined to be 2.45 for these oxides as degenerate semiconductors. Our theoretical results are helpful for seeking high performance thermoelectric oxides. |
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| Keywords: | Perovskite oxides Thermoelectric Boltzmann transport equations Density functional theory |
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