High pressure effect on structure, electronic structure and thermoelectric properties of MoS$_2$
| Autor: | Guo, Huaihong, Yang, Teng, Tao, Peng, Wang, Yong, Zhang, Zhidong |
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| Rok vydání: | 2012 |
| Předmět: | |
| Zdroj: | Journal of Applied Physics 113(1), 013709 (2013) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1063/1.4772616 |
| Popis: | 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. Comment: 6 pages, 6 figures; published in JOURNAL OF APPLIED PHYSICS 113, xxxx (2013) |
| Databáze: | arXiv |
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