Significant role of nanoscale Bi-rich phase in optimizing thermoelectric performance of Mg3Sb2

doi:10.1088/1674-1056/ab84cd

Abstract Mg₃Sb_1.5Bi_0.5-based alloys have received much attention, and current reports on this system mainly focus on the modulation of doping. However, there lacks the explanation for the choice of Mg₃Sb_1.5Bi_0.5 as matrix. Here in this work, the thermoelectric properties of Mg₃Sb_2-xBi_x (0.4 ≤ x ≤ 0.55) compounds are systematically investigated by using the first principles calculation combined with experiment. The calculated results show that the band gap decreases after Bi has been substituted for Sb site, which makes the thermal activation easier. The maximum figure of merit (ZT) is 0.27 at 773 K, which is attributed to the ultra-low thermal conductivity 0.53 W·m^-1·K^-1 for x=0.5. The large mass difference between Bi and Sb atoms, the lattice distortion induced by substituting Bi for Sb, and the nanoscale Bi-rich particles distributed on the matrix are responsible for the reduction of thermal conductivity. The introduction of Bi into Mg₃Sb₂-based materials plays a vital role in regulating the transport performance of thermoelectric materials.

Keywords: first principles calculations nanoscale Bi-rich phase Mg₃Sb₂ thermoelectric performance

Received: 20 December 2019
Revised: 23 March 2020
Accepted manuscript online:

PACS:	72.20.Pa	(Thermoelectric and thermomagnetic effects)
	73.50.Lw	(Thermoelectric effects)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51371010, 51572066, and 50801002), the Beijing Municipal Natural Science Foundation, China (Grant No. 2112007), the Fundamental Research Funds for the Central Universities (Grant No. PXM2019-014204-500032), and the Science Fund from the Advanced Space Propulsion Laboratory of BICE and Beijing Engineering Research Center of Efficient and Green Aerospace Propulsion Technology, China (Grant No. LabASP-2018-09).

Corresponding Authors: Xin Zhang
E-mail: zhxin@bjut.edu.cn

Cite this article:

Yang Wang(王杨), Xin Zhang(张忻), Yan-Qin Liu(刘燕琴), Jiu-Xing Zhang(张久兴), Ming Yue(岳明) Significant role of nanoscale Bi-rich phase in optimizing thermoelectric performance of Mg₃Sb₂ 2020 Chin. Phys. B 29 067201

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Significant role of nanoscale Bi-rich phase in optimizing thermoelectric performance of Mg3Sb2

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Significant role of nanoscale Bi-rich phase in optimizing thermoelectric performance of Mg₃Sb₂