DOI: 10.1063/1.4772616. High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2

High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2

10.1063/1.4772616

Crossref journal-article

AIP Publishing

Journal of Applied Physics (317)

Abstract

We systematically study the effect of high pressure on the structure, electronic structure, and transport properties of 2H-MoS2, 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 MoS2 and of other transition metal dichalcogenides by applying hydrostatic pressure.

Bibliography

Guo, H., Yang, T., Tao, P., Wang, Y., & Zhang, Z. (2013). High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2. Journal of Applied Physics, 113(1).

Authors 5

Huaihong Guo (first)
Teng Yang (additional)
Peng Tao (additional)
Yong Wang (additional)
Zhidong Zhang (additional)

References 38 Referenced 112

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Dates

Type	When
Created	12 years, 7 months ago (Jan. 4, 2013, 7:26 a.m.)
Deposited	2 years, 2 months ago (June 23, 2023, 3:01 a.m.)
Indexed	12 hours, 48 minutes ago (Aug. 23, 2025, 1:08 a.m.)
Issued	12 years, 7 months ago (Jan. 3, 2013)
Published	12 years, 7 months ago (Jan. 3, 2013)
Published Online	12 years, 7 months ago (Jan. 3, 2013)
Published Print	12 years, 7 months ago (Jan. 7, 2013)

Funders 1

National Natural Science Foundation of China 10.13039/501100001809
Region: Asia
gov (National government)
Labels11
1. Chinese National Science Foundation
2. Natural Science Foundation of China
3. National Science Foundation of China
4. NNSF of China
5. NSF of China
6. 国家自然科学基金委员会
7. National Nature Science Foundation of China
8. Guójiā Zìrán Kēxué Jījīn Wěiyuánhuì
9. NSFC
10. NNSF
11. NNSFC
Awards2
1. 50831006
2. 11004201

BibTeX

@article{Guo_2013, title={High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2}, volume={113}, ISSN={1089-7550}, url={http://dx.doi.org/10.1063/1.4772616}, DOI={10.1063/1.4772616}, number={1}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Guo, Huaihong and Yang, Teng and Tao, Peng and Wang, Yong and Zhang, Zhidong}, year={2013}, month=jan }

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