Electronic structure and thermoelectric transport properties of the golden Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} under pressure
- North China University of Water Resources and Electric Power, Zhengzhou 450011 (China)
- Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China)
A lot of physical properties of Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} have investigated experimentally, hence, we calculated electronic structure and thermoelectric transport properties by the first-principles calculation under pressure. The increase of the band gaps is very fast from 30 GPa to 35 GPa, which is mainly because of the rapid change of the lattice constants. The total density of states becomes smaller with increasing pressure, which shows that Seebeck coefficient gradually decreases. Two main peaks of Seebeck coefficients always decrease and shift to the high doping area with increasing temperature under pressure. The electrical conductivities always decrease with increasing temperature under pressure. The electrical conductivity can be improved by increasing pressure. Electronic thermal conductivity increases with increasing pressure. It is noted that the thermoelectric properties is reduced with increasing temperature.
- OSTI ID:
- 22611506
- Journal Information:
- AIP Advances, Vol. 6, Issue 5; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2158-3226
- Country of Publication:
- United States
- Language:
- English
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