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Title: Thermal transport properties of MoS 2 and MoSe 2 monolayers

Isolation of single to few layer transition metal dichalgogenides open alternate venues in application of 2 dimensional materials to nanoelectronics. Either for general overheating issues or specific application in thermoelectric devices, the characterization of the thermal transport in these new low dimensional materials is needed for their efficient implementation. In this study, lattice thermal conductivities of single layer MoS2 and MoSe2 are evaluated using classical molecular dynamics method. The interactions between atoms are defined by Stillinger-Weber type empirical potentials that are developed to represent structural, mechanical, and vibrational properties of the given materials. In parameterization of the potentials, a stochastic optimization algorithm, namely particle swarm optimization is utilized. The final parameter sets produce quite consistent results with DFT in terms of lattice parameters, bond distances, elastic constants and vibrational properties of both single layer MoS2 and MoSe2. The predicted thermal properties of both materials are in very good agreement with earlier first principles calculations. The discrepancies between calculations and experimental measurements are most likely to be caused by pristine nature of the structures in our simulations.
Authors:
; ; ; ;
Publication Date:
OSTI Identifier:
1248168
DOE Contract Number:
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Nanotechnology (Print); Journal Volume: 27; Journal Issue: 5
Publisher:
IOP Publishing
Research Org:
Argonne National Laboratory (ANL)
Sponsoring Org:
USDOE Office of Science - Office of Basic Energy Sciences; National Science Foundation (NSF)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY