Theoretical study of thermoelectric properties of MoS2

doi:10.1088/1674-1056/23/1/017201

中国物理B ›› 2014, Vol. 23 ›› Issue (1): 17201-017201.doi: 10.1088/1674-1056/23/1/017201

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Theoretical study of thermoelectric properties of MoS₂

郭怀红, 杨腾, 陶鹏, 张志东

Shenyang National Laboratory for Materials Science, Institute of Metal Research and International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China

收稿日期:2013-08-12 修回日期:2013-09-26 出版日期:2013-11-12 发布日期:2013-11-12
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11004201 and 51331006), the National Basic Research Program of China (Grant No. 2012CB933103), and the IMR SYNL-Young Merit Scholars and T. S. Kê Research Grant, China.

Theoretical study of thermoelectric properties of MoS₂

Guo Huai-Hong (郭怀红), Yang Teng (杨腾), Tao Peng (陶鹏), Zhang Zhi-Dong (张志东)

Shenyang National Laboratory for Materials Science, Institute of Metal Research and International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China

Received:2013-08-12 Revised:2013-09-26 Online:2013-11-12 Published:2013-11-12
Contact: Yang Teng E-mail:yangteng@imr.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11004201 and 51331006), the National Basic Research Program of China (Grant No. 2012CB933103), and the IMR SYNL-Young Merit Scholars and T. S. Kê Research Grant, China.

摘要/Abstract

摘要： We systematically studied the thermoelectric properties of MoS₂ with doping based on the Boltzmann transport theory and first-principles calculations. We obtained an optimal doping region (around 10¹⁹ cm^-3) for thermoelectric properties along in-plane and cross-plane directions. MoS₂ in the optimal doping region has a vanishingly small anisotropy of thermopower possibly due to the decoupling of in-plane and cross-plane conduction channels, but big anisotropies of electrical conductivity σ and electronic thermal conductivity κ_e arising from the anisotropic electronic scattering time. The κ_e is comparable to the lattice counterpart κ_l in the plane, while κ_l dominates over κ_e across the plane. The figure of merit ZT can reach 0.1 at around 700 K with in-plane direction preferred by doping.

关键词: MoS₂, thermoelectric properties, doping, anisotropy

Abstract: We systematically studied the thermoelectric properties of MoS₂ with doping based on the Boltzmann transport theory and first-principles calculations. We obtained an optimal doping region (around 10¹⁹ cm^-3) for thermoelectric properties along in-plane and cross-plane directions. MoS₂ in the optimal doping region has a vanishingly small anisotropy of thermopower possibly due to the decoupling of in-plane and cross-plane conduction channels, but big anisotropies of electrical conductivity σ and electronic thermal conductivity κ_e arising from the anisotropic electronic scattering time. The κ_e is comparable to the lattice counterpart κ_l in the plane, while κ_l dominates over κ_e across the plane. The figure of merit ZT can reach 0.1 at around 700 K with in-plane direction preferred by doping.

Key words: MoS₂, thermoelectric properties, doping, anisotropy

中图分类号: (Thermoelectric and thermomagnetic effects)

72.20.Pa

72.80.Ga (Transition-metal compounds) 31.15.A- (Ab initio calculations)

郭怀红, 杨腾, 陶鹏, 张志东. Theoretical study of thermoelectric properties of MoS₂[J]. 中国物理B, 2014, 23(1): 17201-017201.

Guo Huai-Hong (郭怀红), Yang Teng (杨腾), Tao Peng (陶鹏), Zhang Zhi-Dong (张志东). Theoretical study of thermoelectric properties of MoS₂[J]. Chin. Phys. B, 2014, 23(1): 17201-017201.

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Theoretical study of thermoelectric properties of MoS₂

Theoretical study of thermoelectric properties of MoS₂

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