Enhancing thermoelectric properties of BiCuSeO via uniaxial compressive strain: First-principles calculations
文献类型：期刊论文
| 作者 | Pan, Kai; Zou, Chunpeng; Zou, Daifeng; Liu, Yunya; Tan, Rui |
| 刊名 | Journal of Alloys and Compounds
 |
| 出版日期 | 2018 |
| 文献子类 | 期刊论文 |
| 英文摘要 | BiCuSeO as a promising thermoelectric material for medium temperature thermoelectric applications possesses a low lattice thermal conductivity, while its power factor is moderate. In this work, we propose a strategy for enhancing power factor of p-type BiCuSeO via uniaxial compressive strain constraint, based on calculations of electronic structures and thermoelectric properties by using density functional theory and semi-classical Boltzmann transport theory. It is found that the valence band near Fermi level along the Z G direction becomes steeper, and the slope of the total density of states around the valence band maximum near the Fermi level decreases with an increase in magnitude of compressive strain. All the variations of electronic structures under uniaxial compressive strain lead to an increase of electrical conductivity, resulting in an enhancement of power factor, which is confirmed by our thermoelectric properties calculations. The power factor of p-type BiCuSeO at 900 K can be improved by 11.4% in the case of compressive strain of 6%. Also, the optimal carrier concentrations under different uniaxial strains are identified. |
| URL标识 | 查看原文 |
| 语种 | 英语 |
| 源URL | [http://ir.siat.ac.cn:8080/handle/172644/14385]  |
| 专题 | 深圳先进技术研究院_医工所 |
| 推荐引用方式 GB/T 7714 | Pan, Kai,Zou, Chunpeng,Zou, Daifeng,et al. Enhancing thermoelectric properties of BiCuSeO via uniaxial compressive strain: First-principles calculations[J]. Journal of Alloys and Compounds,2018. |
| APA | Pan, Kai,Zou, Chunpeng,Zou, Daifeng,Liu, Yunya,&Tan, Rui.(2018).Enhancing thermoelectric properties of BiCuSeO via uniaxial compressive strain: First-principles calculations.Journal of Alloys and Compounds. |
| MLA | Pan, Kai,et al."Enhancing thermoelectric properties of BiCuSeO via uniaxial compressive strain: First-principles calculations".Journal of Alloys and Compounds (2018). |
入库方式： OAI收割
来源：深圳先进技术研究院
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