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  Correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layer MoS2

Huang, L., Gong, P., & Zeng, Z. (2014). Correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layer MoS2. Physical Review B, 90(4): 045409. doi:10.1103/PhysRevB.90.045409.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-C136-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-C137-7
Genre: Journal Article

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 Creators:
Huang, Liangfeng1, Author              
Gong, Penglai2, Author              
Zeng, Zhi2, 3, Author              
Affiliations:
1Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
2Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China, persistent22              
3University of Science and Technology of China, Hefei 230026, China, persistent22              

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 Abstract: Using first-principles simulation, the correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layer MoS2 is established. The laminar structure results in the low-dimension ZA mode with a parabolic dispersion and negative Grüneisen constants (γ), while the nonorthogonal covalent Mo-S bonds (or intralayer thickness) result in the interatom and interdirection vibrational hybridizations, which tend to increase γ. There is a negative-positive crossover in thermal expansion coefficient at 20 K, because of the competition between the modes with negative and positive γ. Although the phononic activation at finite temperatures has a stiffening effect on the bulk modulus, the dominant effect from thermal expansion softens the lattice upon heating. The intralayer thickness results in the similarity between the thermal expansions of SL and bulk MoS2. Our numerical results explicitly support that the experimentally measured thermal shifts of the Raman modes are dominated by multiphonon scattering, but not thermal expansion. © 2014 American Physical Society.

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Language(s): eng - English
 Dates: 2014-07-15
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.90.045409
BibTex Citekey: Huang2014
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 90 (4) Sequence Number: 045409 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008