201. The n- and p-type thermoelectricity property of GeTe by first-principles study
- Author
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Donglin Guo, Yilong Ma, Wen Zeng, Yang Qiqi, Xianlong Cao, Zhongchang Wang, Chunhong Li, Jianchun Sun, Kebin Qiu, Bin Shao, Kejian Li, Rufeng Xie, and Dengming Chen
- Subjects
Materials science ,Condensed matter physics ,Mechanical Engineering ,Doping ,Metals and Alloys ,Value (computer science) ,02 engineering and technology ,Electronic structure ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,symbols.namesake ,Mechanics of Materials ,Electrical resistivity and conductivity ,Seebeck coefficient ,Boltzmann constant ,Thermoelectric effect ,Materials Chemistry ,symbols ,Deformation (engineering) ,0210 nano-technology - Abstract
The electronic structure and thermoelectric property of GeTe are calculated by the First-principles calculations and Boltzmann transport theory. The deformation potential approximation and single parabolic band model are employed to compute the relaxation time. Owing to the accurate electronic structure calculated by Tran-Blaha modified Becke-Johnson (TB-mBJ) potential, the theoretical data (Seebeck coefficient, electrical conductivity and ZT) are in good agreement with experimental data. The thermoelectric property of n type is found to be significantly better than that of p type for temperature between 300 K and 800 K and carrier concentration between 1020cm−3 and 1022cm−3. For n type, the largest ZT value of 5.05 could be obtained at 2.5 × 1021cm−3 and 800 K, while for p type, the largest ZT value of 3.32 could be obtained at 7.0 × 1020cm−3 and 800 K. Our results give a valuable theoretical guidance for the high performance of GeTe through n doping.
- Published
- 2019
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