TY - GEN
T1 - First-Principle Calculation of Bi2Te3-Based Thermoelectric Materials
AU - Tian, Ge
AU - Niu, Chunping
AU - He, Hailong
AU - Xiong, Tao
AU - Zhang, Yuqian
AU - Wu, Yi
AU - Rong, Mingzhe
AU - Tian, Haoyang
N1 - Publisher Copyright:
© Beijing Paike Culture Commu. Co., Ltd 2024.
PY - 2024
Y1 - 2024
N2 - Thermoelectric materials have received a lot of attention due to their unique ability to convert waste heat into electricity directly, and the thermoelectric figure of merit zT is the main criterion for characterizing the performance of thermoelectric materials. In this paper, Bi2Te3-based materials are investigated using the first-principle calculation software VASP, and the energy band structures of Bi2Te3, BiSbTe3, and Sb2Te3 have been calculated and analyzed under the consideration of SOC. The results show that the Bi2Te3-based materials are heavily affected by SOC, which provides further understanding of the high thermoelectric figure of merit of Bi2Te3-based materials. The defect formation energy of the p-type Sb2Te3 has been also calculated and the result is analyzed with Yb element doped to form a point defect, and the result of the study shows the possible occupancy of the dopant atom, which provides guidance for experiments.
AB - Thermoelectric materials have received a lot of attention due to their unique ability to convert waste heat into electricity directly, and the thermoelectric figure of merit zT is the main criterion for characterizing the performance of thermoelectric materials. In this paper, Bi2Te3-based materials are investigated using the first-principle calculation software VASP, and the energy band structures of Bi2Te3, BiSbTe3, and Sb2Te3 have been calculated and analyzed under the consideration of SOC. The results show that the Bi2Te3-based materials are heavily affected by SOC, which provides further understanding of the high thermoelectric figure of merit of Bi2Te3-based materials. The defect formation energy of the p-type Sb2Te3 has been also calculated and the result is analyzed with Yb element doped to form a point defect, and the result of the study shows the possible occupancy of the dopant atom, which provides guidance for experiments.
KW - BiTe
KW - First-principles calculation
KW - Semiconductor doping
KW - Thermoelectric materials
UR - https://www.scopus.com/pages/publications/85181977533
U2 - 10.1007/978-981-99-7405-4_30
DO - 10.1007/978-981-99-7405-4_30
M3 - 会议稿件
AN - SCOPUS:85181977533
SN - 9789819974047
T3 - Lecture Notes in Electrical Engineering
SP - 283
EP - 291
BT - The Proceedings of 2023 4th International Symposium on Insulation and Discharge Computation for Power Equipment (IDCOMPU2023) - Volume 3
A2 - Dong, Xuzhu
A2 - Cai, Li
PB - Springer Science and Business Media Deutschland GmbH
T2 - 4th International Symposium on Insulation and Discharge Computation for Power Equipment, IDCOMPU 2023
Y2 - 26 May 2023 through 28 May 2023
ER -