Optimizing the Dopant and Carrier Concentration of Ca5Al2Sb6 for High Thermoelectric Efficiency

Year: 2016

Type: article

Abstract: The effects of doping on the transport properties of Ca5Al2Sb6 are investigated using first-principles electronic structure methods and Boltzmann transport theory. The calculated results show that a maximum ZT value of 1.45 is achieved with an optimum carrier concentration at 1000 K. However, experimental studies have shown that the maximum ZT value is no more than 1 at 1000 K. By comparing the calculated Seebeck coefficient with experimental values, we find that the low dopant solubility in this material is not conductive to achieve the optimum carrier concentration, leading a smaller experimental value of the maximum ZT. Interestingly, the calculated dopant formation energies suggest that optimum carrier concentrations can be achieved when the dopants and Sb atoms have similar electronic configurations. Therefore, it might be possible to achieve a maximum ZT value of 1.45 at 1000 K with suitable dopants. These results provide a valuable theoretical guidance for the synthesis of high-performance bulk thermoelectric materials through dopants optimization.

Source: Scientific Reports

DOI: 10.1038/srep29550

Authors: Yuli Yan, Guangbiao Zhang, Chao Wang, Chengxiao Peng, Peihong Zhang, Yuanxu Wang, Wei Ren

Institutions: Shanghai University, Henan University, University at Buffalo, State University of New York

Language: English

Topic: Advanced Thermoelectric Materials and Devices

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: gold

Estimated APC paid: $2,690

Funders: National Science Foundation, National Natural Science Foundation of China, Shanghai Municipal Education Commission, Science and Technology Commission of Shanghai Municipality, Henan University, Program for New Century Excellent Talents in University, National Natural Science Foundation of China-Guangdong Joint Fund, Division of Materials Research

OpenAlex ID: W2469436382