Phonon thermal conductivity of monolayer MoS{sub 2}

Journal Article · Mon May 09 00:00:00 EDT 2016 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4949561· OSTI ID:22591707

Wang, Xiaonan; Tabarraei, Alireza ^[1]

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1. Department of Mechanical Engineering and Engineering Science, University of North Carolina at Charlotte, 9201 University City Blvd., Charlotte, North Carolina 28223 (United States)

We use nonequilibrium molecular dynamics modeling using Stillinger–Weber interatomic potential to investigate the thermal properties of monolayer molybdenum disulfide (MoS{sub 2}) nanoribbons. We study the impact of factors such as length, edge chirality, monovacancies, and uniaxial stretching on the thermal conductivity of MoS{sub 2} nanoribbons. Our results show that longer ribbons have a higher thermal conductivity, and the thermal conductivity of infinitely long zigzag and armchair MoS{sub 2} nanoribbons is, respectively, 54 W/mK and 33 W/mK. This is significantly lower than the thermal conductivity of some other graphene-like two-dimensional materials such as graphene and boron nitride. While the presence of molybdenum or sulfur vacancies reduces the thermal conductivity of ribbons, molybdenum vacancies have a more deteriorating effect on thermal conductivities. We also have studied the impact of uniaxial stretching on the thermal conductivity of MoS{sub 2} nanoribbons. The results show that in contrast to three dimensional materials, thermal conductivity of MoS{sub 2} is fairly insensitive to stretching. We have used the phonon dispersion curves and group velocities to investigate the mechanism of this unexpected behavior. Our results show that tensile strain does not alter the phonon dispersion curves and hence the thermal conductivity does not change.

• OSTI ID: 22591707
• Journal Information: Applied Physics Letters, Vol. 108, Issue 19; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BORON NITRIDES
DIAGRAMS
GRAPHENE
MOLECULAR DYNAMICS METHOD
MOLYBDENUM
MOLYBDENUM SULFIDES
NANOSTRUCTURES
PHONONS
SILICON OXIDES
THERMAL CONDUCTIVITY
THREE-DIMENSIONAL LATTICES
VACANCIES