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

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.

6 pages, 6 figures; published in JOURNAL OF APPLIED PHYSICS 113, xxxx (2013)

References in corpus (1)

• Anomalous Lattice Vibrations of Single and Few-Layer MoS2

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