Journal
MATERIALS TODAY PHYSICS
Volume 16, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.mtphys.2020.100327
Keywords
Thermoelectric; Thermodynamic criterions; Self-compensation vacancy; Mg2Sn; Alloying scattering
Funding
- Natural Science Foundation of China [51872133, 51632005]
- National Key Research and Development Program of China [2018YFB0703600, 2017YFB0701600]
- Guangdong Innovative and Entrepreneurial Research Team Program [2016ZT06G587, 2017ZT07C062]
- Sci-Tech Fund [KYTDPT20181011104007]
- Guangdong Provincial Key-Lab program [2019B030301001]
- Shenzhen Municipal Key-Lab program [ZDSYS20190902092905285]
- Shenzhen PengchengScholarship Program
- Center for Computational Science and Engineering of SUSTech
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Our research reveals the significant enhancement of thermoelectric performance by self-compensatory doping, providing a theoretical guideline for designing novel thermoelectric materials.
We show a significant increase in thermoelectric figure-of-merit ZT(max) from 0.7 of the normally doped Mg2Sn0.99Sb0.01 to 1.2 of the self-compensatively doped Mg1.94Sn0.8Sb0.2, which corresponds to a 70% enhancement. We provide a thermodynamic equilibrium energy criterion that explains the formation of compensation defects, and non-equilibrium transport criterion that is relative to the self-compensation defects to boost the thermoelectric performance, i.e. the normalized change of material parameter Delta B/B-pure. Based on the theoretical basis of alloying scattering related to the electrons and phonons, we discuss the analytical optimized fraction of the dopants or the self-compensation vacancy in two cases, respectively. Our work provides a new theoretical guideline for the design of novel thermoelectric materials through the defects engineering, especially the self-compensation defects. (C) 2020 Published by Elsevier Ltd.
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