High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2. Guo, H., Yang, T., Tao, P., Wang, Y., & Zhang, Z. Journal of Applied Physics, 113(1):013709, January, 2013. ![High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2 [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex We systematically study the effect of high pressure on the structure, electronic structure, and transport properties of 2 H - 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 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.
@article{guo_high_2013,
title = {High pressure effect on structure, electronic structure, and thermoelectric properties of {MoS2}},
volume = {113},
issn = {0021-8979, 1089-7550},
url = {http://scitation.aip.org/content/aip/journal/jap/113/1/10.1063/1.4772616},
doi = {10.1063/1.4772616},
abstract = {We systematically study the effect of high pressure on the structure, electronic structure, and transport properties of 2 H - 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 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.},
number = {1},
urldate = {2016-02-26},
journal = {Journal of Applied Physics},
author = {Guo, Huaihong and Yang, Teng and Tao, Peng and Wang, Yong and Zhang, Zhidong},
month = jan,
year = {2013},
keywords = {Boltzmann equations, Electrical conductivity, Thermoelectric effects, Transport properties, band structure},
pages = {013709},
}
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