期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 123, 期 34, 页码 20781-20788出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b05859
关键词
-
资金
- Natural Science Foundation of China [51871240]
N-Type Mg3Sb2-based Zintl compounds have recently been discovered to be a promising class of thermoelectric materials. Effective n-type dopants are crucial for realizing high thermoelectric performance. Here, using first-principles defect calculations, we investigate that Tm and Ce are effective n-type dopants in Mg3Sb2 and explain why n-type conduction can be successfully achieved by a simple doping without extra Mg. Under Mg-rich conditions, the maximal achievable free carrier concentrations for Tm and Ce substitution on Mg sites at 750 K exceed 10(20) cm(-3), approaching the optimal carriers of similar to 10(20) cm(-3). Under Mg-poor conditions, the miraculous n-type conduction achieved by a simple extrinsic n-type doping can be explained by the sufficiently low defect formation energy for the substitutional donor defect.
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