Electronic structure and transport coefficients of the thermoelectric materials Bi₂Te₃ from first-principles calculations

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• 作者：Xinxin Yan 颜欣心 ; Wenwen Zheng ; Fengming Liu…
• 关键词：Key wordsthermoelectric ; Bi2Te3 ; first ; principles calculations ; electronic structure ; transport coefficients
• 刊名：Journal of Wuhan University of Technology-Mater. Sci. Ed.
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：32
• 期：1
• 页码：11-15
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Materials Science, general;
• 出版者：Wuhan University of Technology
• ISSN：1993-0437
• 卷排序：32

文摘

The electronic structures of bulk Bi₂Te₃ crystals were investigated by the first-principles calculations. The transport coefficients including Seeback coefficient and power factor were then calculated by the Boltzmann theory, and further evaluated as a function of chemical potential assuming a rigid band picture. The results suggest that p-type doping in the Bi₂Te₃ compound may be more favorable than n-type doping. From this analysis results, doping effects on a material will exhibit high ZT. Furthermore, we can also find the right doping concentration to produce more efficient materials, and present the “advantage filling element map” in detail.