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AbstractAbstract
[en] We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX2 (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann transport equation (BTE). We compare three different theoretical frameworks to solve the BTE beyond the relaxation time approximation (RTA), using the same set of interatomic force constants computed within density functional theory (DFT), finding that the RTA severely underpredicts the thermal conductivity of MS2 materials. Calculations of the different phonon scattering relaxation times of the main collision mechanisms and their corresponding mean free paths (MFP) allow evaluating the expected hydrodynamic behaviour in the heat transport of such monolayers. These calculations indicate that despite of their low thermal conductivity, the present TMDs can exhibit large hydrodynamic effects, being comparable to those of graphene, especially for WSe2 at high temperatures. (paper)
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Source
Available from http://dx.doi.org/10.1088/2053-1583/ab0c31; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
2D Materials; ISSN 2053-1583;
; v. 6(3); [9 p.]

Country of publication
BOLTZMANN EQUATION, COMPARATIVE EVALUATIONS, COMPUTERIZED SIMULATION, DENSITY FUNCTIONAL METHOD, GRAPHENE, HEAT TRANSFER, HYDRODYNAMICS, INTERATOMIC FORCES, LAYERS, MEAN FREE PATH, MOLYBDENUM SELENIDES, MOLYBDENUM SULFIDES, NANOSTRUCTURES, RELAXATION, THERMAL CONDUCTIVITY, TUNGSTEN SELENIDES, TUNGSTEN SULFIDES
CALCULATION METHODS, CARBON, CHALCOGENIDES, DIFFERENTIAL EQUATIONS, ELEMENTS, ENERGY TRANSFER, EQUATIONS, EVALUATION, FLUID MECHANICS, INTEGRO-DIFFERENTIAL EQUATIONS, KINETIC EQUATIONS, MECHANICS, MOLYBDENUM COMPOUNDS, NONMETALS, PARTIAL DIFFERENTIAL EQUATIONS, PHYSICAL PROPERTIES, REFRACTORY METAL COMPOUNDS, SELENIDES, SELENIUM COMPOUNDS, SIMULATION, SULFIDES, SULFUR COMPOUNDS, THERMODYNAMIC PROPERTIES, TRANSITION ELEMENT COMPOUNDS, TUNGSTEN COMPOUNDS, VARIATIONAL METHODS
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