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arXiv · 1208.5941

High pressure effect on structure, electronic structure and thermoelectric properties of MoS$_2$

Huaihong Guo·Teng Yang·Peng Tao·Yong Wang·Zhidong Zhang
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Abstract

We systematically study the effect of high pressure on the structure, electronic structure and transport properties of 2H-MoS$_2$, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation shows a vanishing anisotropy in the rate of structural change at around 25 GPa, in agreement with the experimental data. A conversion from van der Waals(vdW) to covalent-like bonding is seen. Concurrently, a transition from semiconductor to metal occurs at 25 GPa from band structure calculation. Our transport calculations also find pressure-enhanced electrical conductivities and significant values of the thermoelectric figure of merit over a wide temperature range. Our study supplies a new route to improve the thermoelectric performance of MoS$_2$ and of other transition metal dichalcogenides by applying hydrostatic pressure.

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Huaihong Guo, Teng Yang, Peng Tao, Yong Wang, Zhidong Zhang. 2012-08-29. High pressure effect on structure, electronic structure and thermoelectric properties of MoS$_2$. https://doi.org/10.1063/1.4772616

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