Thermal transport in MoS2 from molecular dynamics using different empirical potentials

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Thermal transport in MoS2 from molecular dynamics using different empirical potentials. / Xu, Ke; Gabourie, Alexander J.; Hashemi, Arsalan; Fan, Zheyong; Wei, Ning; Farimani, Amir Barati; Komsa, Hannu Pekka; Krasheninnikov, Arkady V.; Pop, Eric; Ala-Nissila, Tapio.

In: Physical Review B, Vol. 99, No. 5, 054303, 11.02.2019, p. 1-13.

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@article{a4fd284afc1a4167835d01e4999b18cf,
title = "Thermal transport in MoS2 from molecular dynamics using different empirical potentials",
abstract = "Thermal properties of molybdenum disulfide (MoS2) have recently attracted attention related to fundamentals of heat propagation in strongly anisotropic materials, and in the context of potential applications to optoelectronics and thermoelectrics. Multiple empirical potentials have been developed for classical molecular dynamics (MD) simulations of this material, but it has been unclear which provides the most realistic results. Here, we calculate lattice thermal conductivity of single- and multilayer pristine MoS2 by employing three different thermal transport MD methods: equilibrium, nonequilibrium, and homogeneous nonequilibrium ones. We mainly use the Graphics Processing Units Molecular Dynamics code for numerical calculations, and the Large-scale Atomic/Molecular Massively Parallel Simulator code for crosschecks. Using different methods and computer codes allows us to verify the consistency of our results and facilitate comparisons with previous studies, where different schemes have been adopted. Our results using variants of the Stillinger-Weber potential are at odds with some previous ones and we analyze the possible origins of the discrepancies in detail. We show that, among the potentials considered here, the reactive empirical bond order (REBO) potential gives the most reasonable predictions of thermal transport properties as compared to experimental data. With the REBO potential, we further find that isotope scattering has only a small effect on thermal conduction in MoS2 and the in-plane thermal conductivity decreases with increasing layer number and saturates beyond about three layers. We identify the REBO potential as a transferable empirical potential for MD simulations of MoS2 which can be used to study thermal transport properties in more complicated situations such as in systems containing defects or engineered nanoscale features. This work establishes a firm foundation for understanding heat transport properties of MoS2 using MD simulations.",
keywords = "TEMPERATURE-DEPENDENT RAMAN, MOLYBDENUM-DISULFIDE, BOLTZMANN TRANSPORT, CONDUCTIVITY, EQUATION, ENERGY, SOLVER",
author = "Ke Xu and Gabourie, {Alexander J.} and Arsalan Hashemi and Zheyong Fan and Ning Wei and Farimani, {Amir Barati} and Komsa, {Hannu Pekka} and Krasheninnikov, {Arkady V.} and Eric Pop and Tapio Ala-Nissila",
year = "2019",
month = "2",
day = "11",
doi = "10.1103/PhysRevB.99.054303",
language = "English",
volume = "99",
pages = "1--13",
journal = "Physical Review B (Condensed Matter and Materials Physics)",
issn = "2469-9950",
publisher = "American Physical Society",
number = "5",

}

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TY - JOUR

T1 - Thermal transport in MoS2 from molecular dynamics using different empirical potentials

AU - Xu, Ke

AU - Gabourie, Alexander J.

AU - Hashemi, Arsalan

AU - Fan, Zheyong

AU - Wei, Ning

AU - Farimani, Amir Barati

AU - Komsa, Hannu Pekka

AU - Krasheninnikov, Arkady V.

AU - Pop, Eric

AU - Ala-Nissila, Tapio

PY - 2019/2/11

Y1 - 2019/2/11

N2 - Thermal properties of molybdenum disulfide (MoS2) have recently attracted attention related to fundamentals of heat propagation in strongly anisotropic materials, and in the context of potential applications to optoelectronics and thermoelectrics. Multiple empirical potentials have been developed for classical molecular dynamics (MD) simulations of this material, but it has been unclear which provides the most realistic results. Here, we calculate lattice thermal conductivity of single- and multilayer pristine MoS2 by employing three different thermal transport MD methods: equilibrium, nonequilibrium, and homogeneous nonequilibrium ones. We mainly use the Graphics Processing Units Molecular Dynamics code for numerical calculations, and the Large-scale Atomic/Molecular Massively Parallel Simulator code for crosschecks. Using different methods and computer codes allows us to verify the consistency of our results and facilitate comparisons with previous studies, where different schemes have been adopted. Our results using variants of the Stillinger-Weber potential are at odds with some previous ones and we analyze the possible origins of the discrepancies in detail. We show that, among the potentials considered here, the reactive empirical bond order (REBO) potential gives the most reasonable predictions of thermal transport properties as compared to experimental data. With the REBO potential, we further find that isotope scattering has only a small effect on thermal conduction in MoS2 and the in-plane thermal conductivity decreases with increasing layer number and saturates beyond about three layers. We identify the REBO potential as a transferable empirical potential for MD simulations of MoS2 which can be used to study thermal transport properties in more complicated situations such as in systems containing defects or engineered nanoscale features. This work establishes a firm foundation for understanding heat transport properties of MoS2 using MD simulations.

AB - Thermal properties of molybdenum disulfide (MoS2) have recently attracted attention related to fundamentals of heat propagation in strongly anisotropic materials, and in the context of potential applications to optoelectronics and thermoelectrics. Multiple empirical potentials have been developed for classical molecular dynamics (MD) simulations of this material, but it has been unclear which provides the most realistic results. Here, we calculate lattice thermal conductivity of single- and multilayer pristine MoS2 by employing three different thermal transport MD methods: equilibrium, nonequilibrium, and homogeneous nonequilibrium ones. We mainly use the Graphics Processing Units Molecular Dynamics code for numerical calculations, and the Large-scale Atomic/Molecular Massively Parallel Simulator code for crosschecks. Using different methods and computer codes allows us to verify the consistency of our results and facilitate comparisons with previous studies, where different schemes have been adopted. Our results using variants of the Stillinger-Weber potential are at odds with some previous ones and we analyze the possible origins of the discrepancies in detail. We show that, among the potentials considered here, the reactive empirical bond order (REBO) potential gives the most reasonable predictions of thermal transport properties as compared to experimental data. With the REBO potential, we further find that isotope scattering has only a small effect on thermal conduction in MoS2 and the in-plane thermal conductivity decreases with increasing layer number and saturates beyond about three layers. We identify the REBO potential as a transferable empirical potential for MD simulations of MoS2 which can be used to study thermal transport properties in more complicated situations such as in systems containing defects or engineered nanoscale features. This work establishes a firm foundation for understanding heat transport properties of MoS2 using MD simulations.

KW - TEMPERATURE-DEPENDENT RAMAN

KW - MOLYBDENUM-DISULFIDE

KW - BOLTZMANN TRANSPORT

KW - CONDUCTIVITY

KW - EQUATION

KW - ENERGY

KW - SOLVER

UR - http://www.scopus.com/inward/record.url?scp=85061907612&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.99.054303

DO - 10.1103/PhysRevB.99.054303

M3 - Article

VL - 99

SP - 1

EP - 13

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 2469-9950

IS - 5

M1 - 054303

ER -

ID: 32386667