The role of mid-gap phonon modes in thermal transport of transition metal dichalcogenides

Zhang, Jingjie; Li, Xufan; Xiao, Kai; Sumpter, Bobby G.; Ghosh, Avik W.; Liang, Liangbo

doi:10.1088/1361-648X/ab4aaa

Title: The role of mid-gap phonon modes in thermal transport of transition metal dichalcogenides

Journal Article · Fri Oct 18 00:00:00 EDT 2019 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648X/ab4aaa· OSTI ID:1571848

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Virginia, Charlottesville, VA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Virginia, Charlottesville, VA (United States)

We present a comprehensive theoretical study on thermal transport in monolayer transition metal dichalcogenides MX₂ (M: Mo, W; X: S, Se) with various sample sizes. An unusually high anharmonic scattering strength is found in MoSe₂ compared to the other three family members, which arises from its unique phonon band dispersion, specifically the mid-frequency phonon branches associated with the vibrations of Se atoms of MoSe₂. The mid-frequency modes almost completely span the gap that exists between the high-frequency phonon branches and the acoustic ones, allowing the former to readily decay into the latter. The resultant high anharmonic scattering gives rise to a short mean free path which makes the room temperature in-plane thermal conductivity in MoSe₂ even lower than WSe₂ when the sample length is larger than 51.5 nm. With varying sample sizes, the ordering of thermal conductivity among the four materials changes as phonon transport transits from the ballistic to diffusive regime, driven by the competition between the phonon frequency spectrum range and the scattering strength. In conclusion, our work provides a microscopic picture of phonon transport in TMDs and guidance to tailor their thermal conductivities for electronic and thermoelectric applications.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1571848

Journal Information:: Journal of Physics. Condensed Matter, Vol. 32, Issue 2; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
transition metal dichalcogenides
ballistic phonon transport
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Title: The role of mid-gap phonon modes in thermal transport of transition metal dichalcogenides

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