Theoretical study of thermoelectric properties of MoS2

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

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.

Keywords: MoS₂ thermoelectric properties doping anisotropy

Received: 12 August 2013
Revised: 26 September 2013
Accepted manuscript online:

PACS:	72.20.Pa	(Thermoelectric and thermomagnetic effects)
	72.80.Ga	(Transition-metal compounds)
	31.15.A-	(Ab initio calculations)

Fund: 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.

Corresponding Authors: Yang Teng
E-mail: yangteng@imr.ac.cn

Cite this article:

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 2014 Chin. Phys. B 23 017201

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Theoretical study of thermoelectric properties of MoS₂