Excellent thermoelectric performance predicted in Sb2Te with natural superlattice structure

doi:10.1088/1674-1056/ac012c

Abstract Using first-principles calculations combined with the Boltzmann transport theory, we explore the thermoelectric properties of natural superlattice (SL) structure Sb₂Te. The results show that n-type Sb₂Te possesses larger Seebeck coefficient of 249.59 (318.87) μV/K than p-type Sb₂Te of 219.85 (210.38) μV/K and low lattice thermal conductivity of 1.25 (0.21) W/mK along the in-plane (out-of-plane) direction at 300 K. The excellent electron transport performance is mainly attributed to steeper density of state around the bottom of conduction band. The ultralow lattice thermal conductivity of Sb₂Te is mainly caused by low phonon group velocity and strong anharmonicity. Further analysis shows that the decrease of group velocity comes from flatter dispersion curves which are contributed by the Brillouin-zone folding. The strong anharmonicity is mainly due to the presence of lone-pair electrons in Sb₂Te. Combining such a high Seebeck coefficient with the low lattice thermal conductivity, maximum n-type thermoelectric figure of merit (ZT) of 1.46 and 1.38 could be achieved along the in-plane and out-of-plane directions at room temperature, which is higher than the reported values of Sb₂Te₃. The findings presented here provide insight into the transport property of Sb₂Te and highlight potential applications of thermoelectric materials at room temperature.

Keywords: thermoelectric superlattice (SL) thermal conductivity phonons

Received: 02 March 2021
Revised: 30 April 2021
Accepted manuscript online: 14 May 2021

PACS:	84.60.Rb	(Thermoelectric, electrogasdynamic and other direct energy conversion)
	73.21.Cd	(Superlattices)
	65.40.-b	(Thermal properties of crystalline solids)
	63.20.-e	(Phonons in crystal lattices)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11974300, 11974299, and 11704319), the Natural Science Foundation of Hunan Province, China (Grant No. 2021JJ30645), the Scientific Research Fund of Hunan Provincial Education Department, China (Grant Nos. 20K127, 20A503, and 20B582), the Program for Changjiang Scholars and Innovative Research Team in Universities (Grant No. IRT13093), and the Hunan Provincial Innovation Foundation for Postgraduate Students, China (Grant No. CX20200624).

Corresponding Authors: Tao Ouyang, Jianxin Zhong
E-mail: ouyangtao@xtu.edu.cn;jxzhong@xtu.edu.cn

Cite this article:

Pei Zhang(张培), Tao Ouyang(欧阳滔), Chao Tang(唐超), Chaoyu He(何朝宇), Jin Li(李金), Chunxiao Zhang(张春小), and Jianxin Zhong(钟建新) Excellent thermoelectric performance predicted in Sb₂Te with natural superlattice structure 2021 Chin. Phys. B 30 128401

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Excellent thermoelectric performance predicted in Sb2Te with natural superlattice structure

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Excellent thermoelectric performance predicted in Sb₂Te with natural superlattice structure