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

doi:10.3390/cryst13020178

Crystals (Jan 2023)

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

Affiliations

Lingyun Gong: State Key Laboratory of Solidification Processing, MIIT Key Laboratory of Radiation Detection Materials and Devices, NPU-QMUL Joint Research Institute of Advanced Materials and Structure, USI Institute of Intelligence Materials and Structure, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072, China
Ping Zhang: State Key Laboratory of Solidification Processing, MIIT Key Laboratory of Radiation Detection Materials and Devices, NPU-QMUL Joint Research Institute of Advanced Materials and Structure, USI Institute of Intelligence Materials and Structure, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072, China
Zhihao Lou: State Key Laboratory of Solidification Processing, MIIT Key Laboratory of Radiation Detection Materials and Devices, NPU-QMUL Joint Research Institute of Advanced Materials and Structure, USI Institute of Intelligence Materials and Structure, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072, China
Ziyao Wei: State Key Laboratory of Solidification Processing, MIIT Key Laboratory of Radiation Detection Materials and Devices, NPU-QMUL Joint Research Institute of Advanced Materials and Structure, USI Institute of Intelligence Materials and Structure, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072, China
Zhuozhao Wu: Queen Mary University of London Engineering School, Northwestern Polytechnical University, Xi’an 710072, China
Jie Xu: State Key Laboratory of Solidification Processing, MIIT Key Laboratory of Radiation Detection Materials and Devices, NPU-QMUL Joint Research Institute of Advanced Materials and Structure, USI Institute of Intelligence Materials and Structure, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072, China
Xuanjie Chen: Queen Mary University of London Engineering School, Northwestern Polytechnical University, Xi’an 710072, China
Weihang Xu: Queen Mary University of London Engineering School, Northwestern Polytechnical University, Xi’an 710072, China
Yiqi Wang: Queen Mary University of London Engineering School, Northwestern Polytechnical University, Xi’an 710072, China
Feng Gao: State Key Laboratory of Solidification Processing, MIIT Key Laboratory of Radiation Detection Materials and Devices, NPU-QMUL Joint Research Institute of Advanced Materials and Structure, USI Institute of Intelligence Materials and Structure, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072, China

DOI: https://doi.org/10.3390/cryst13020178
Journal volume & issue: Vol. 13, no. 2
p. 178

Abstract

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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.

Published in Crystals

ISSN: 2073-4352 (Online)
Publisher: MDPI AG
Country of publisher: Switzerland
LCC subjects: Science: Chemistry: Crystallography
Website: http://www.mdpi.com/journal/crystals/

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