Effect of Bi<sup>3+</sup> Doping on the Electronic Structure and Thermoelectric Properties of (Sr<sub>0.889-x</sub>La<sub>0.111</sub>Bi<sub>x</sub>)TiO<sub>2.963</sub>: 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
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.
