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

被引：2
|
作者：
Gong, Lingyun [1 ]
Zhang, Ping [1 ]
Lou, Zhihao [1 ]
Wei, Ziyao [1 ]
Wu, Zhuozhao [2 ]
Xu, Jie [1 ]
Chen, Xuanjie [2 ]
Xu, Weihang [2 ]
Wang, Yiqi [2 ]
Gao, Feng [1 ]
机构：
[1] Northwestern Polytech Univ, NPU QMUL Joint Res Inst Adv Mat & Struct, USI Inst Intelligence Mat & Struct, Sch Mat Sci & Engn,State Key Lab Solidificat Proc,, Xian 710072, Peoples R China
[2] Northwestern Polytech Univ, Queen Mary Univ London Engn Sch, Xian 710072, Peoples R China
来源：
CRYSTALS | 2023年 / 13卷 / 02期
基金：
中国国家自然科学基金;
关键词：
thermoelectric properties; first principles; solid-state reaction method; cation doping; LA-DOPED SRTIO3; ELECTRICAL-CONDUCTIVITY; AB-INITIO; PERFORMANCE; SEMICONDUCTORS; DEFICIENCY; PARAMETERS; CRYSTALS; OXIDE;
D O I：
10.3390/cryst13020178
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
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.
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页数：18
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