Defect-limited thermal conductivity in MoS2

Polanco, Carlos A.; Pandey, Tribhuwan; Berlijn, Tom; Lindsay, Lucas

doi:10.1103/PhysRevMaterials.4.014004

Title: Defect-limited thermal conductivity in ${MoS}_{2}$

Journal Article · Thu Jan 16 00:00:00 UTC 2020 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.4.014004 · OSTI ID:1606838

^[1]; Pandey, Tribhuwan ^[2];

^[3];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Univ. of Antwerp (Belgium)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computational Sciences and Engineering Division

The wide measured range of thermal conductivities (k) for monolayer MoS₂ and the corresponding incongruent calculated values in the literature all suggest that extrinsic defect thermal resistance is significant and varied in synthesized samples of this material. Here we present defect-mediated thermal transport calculations of MoS₂ using interatomic forces derived from density functional theory combined with Green's function methods to describe phonon-point-defect interactions and a Peierls-Boltzmann formalism for transport. Conductivity calculations for bulk and monolayer MoS₂ using different density functional formalisms are compared. Nonperturbative first-principles methods are used to describe defect-mediated spectral functions, scattering rates, and phonon k, particularly from sulfur vacancies (VS), and in the context of the plethora of measured and calculated literature values. We find that k of monolayer MoS₂ is sensitive to phonon-VS scattering in the range of experimentally observed densities, and that first-principles k calculations using these densities can explain the range of measured values found in the literature. Furthermore, measured k values for bulk MoS₂ are more consistent because VS defects are not as prevalent.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1606838

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 1 Vol. 4; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Defect-limited thermal conductivity in ${MoS}_{2}$