Thermal conductivity of MoS2 monolayers from molecular dynamics simulations

Krishnamoorthy, Aravind; Rajak, Pankaj; Norouzzadeh, Payam; Singh, David J.; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

doi:10.1063/1.5085336

Thermal conductivity of MoS₂ monolayers from molecular dynamics simulations

Journal Article · Mon Mar 25 00:00:00 EDT 2019 · AIP Advances

DOI:https://doi.org/10.1063/1.5085336· OSTI ID:1612245

Krishnamoorthy, Aravind ^[1]; Rajak, Pankaj ^[2]; Norouzzadeh, Payam ^[3]; ^[3]; Kalia, Rajiv K. ^[2]; ^[2]; Vashishta, Priya ^[2]

Univ. of Southern California, Los Angeles, CA (United States); DOE/OSTI
Univ. of Southern California, Los Angeles, CA (United States)
Univ. of Missouri, Columbia, MO (United States)

Quantification of lattice thermal conductivity of two-dimensional semiconductors like MoS₂ is necessary for the design of electronic and thermoelectric devices, but direct experimental measurements on free-standing samples is challenging. Molecular dynamics simulations, with appropriate corrections, can provide a reference value for thermal conductivity for these material systems. Here, we construct a new empirical forcefield of the Stillinger-Weber form, parameterized to phonon dispersion relations, lattice constants and elastic moduli and we use it to compute a material-intrinsic thermal conductivity of 38.1 W/m-K at room temperature and estimate a maximum thermal conductivity of 85.4 W/m-K at T = 200 K. We also identify that phonon scattering by the large isotopic mass distribution of Mo and S contributes a significant correction (>45%) to the thermal conductivity at low temperatures.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Southern California, Los Angeles, CA (United States)

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

Grant/Contract Number:: SC0014607

OSTI ID:: 1612245

Alternate ID(s):: OSTI ID: 1503376

Journal Information:: AIP Advances, Journal Name: AIP Advances Journal Issue: 3 Vol. 9; ISSN 2158-3226

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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