Effect of Bi3+ Doping on the Electronic Structure and Thermoelectric Properties of (Sr0.889-xLa0.111Bix)TiO2.963: First-Principles Calculations

Lingyun Gong, Ping Zhang, Zhihao Lou, Ziyao Wei, Zhuozhao Wu, Jie Xu, Xuanjie Chen, Weihang Xu, Yiqi Wang, Feng Gao

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摘要

The electronic structure and thermoelectric properties of Bi3+-doped (Sr0.889-xLa0.111Bix)TiO2.963 were studied by the first principles method. Doping Bi3+ can increase the cell parameters, cell asymmetry and band gap. With increasing Bi3+ content, the asymmetry of DOS relative to the Fermi level increases, which results in an enhanced Seebeck coefficient, increasing carrier mobility and decreasing carrier concentration. An appropriate Bi3+-doping concentration (7.4–14.8%) can increase the lattice distortion and reduce the lattice thermal conductivity of the material. An appropriate Bi3+-doping concentration (7.4%) can effectively optimize the electrical transport performance and improve the thermoelectric properties of strontium titanate. The optimal Bi3+-doping concentration is 7.4%, and Sr0.815La0.111Bi0.074TiO2.963 obtains a maximum ZT of 0.48. This work shows the mechanism of Bi3+ doping in enhancing the thermoelectric properties of strontium titanate.

源语言英语
文章编号178
期刊Crystals
13
2
DOI
出版状态已出版 - 2月 2023

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