Phonon transport in single-layer transition metal dichalcogenides: A first-principles study
- Department of Mechanical Engineering and Materials Science and Engineering Program, University of Colorado at Boulder, Colorado 80309 (United States)
Two-dimensional transition metal dichalcogenides (TMDCs) are finding promising electronic and optical applications due to their unique properties. In this letter, we systematically study the phonon transport and thermal conductivity of eight semiconducting single-layer TMDCs, MX{sub 2} (M = Mo, W, Zr, and Hf, X = S and Se), by using the first-principles-driven phonon Boltzmann transport equation approach. The validity of the single-mode relaxation time approximation to predict the thermal conductivity of TMDCs is assessed by comparing the results with the iterative solution of the phonon Boltzmann transport equation. We find that the phononic thermal conductivities of 2H-type TMDCs are above 50 W/mK at room temperature while the thermal conductivity values of the 1T-type TMDCs are much lower, when the size of the sample is 1 μm. A very high thermal conductivity value of 142 W/mK was found in single-layer WS{sub 2}. The large atomic weight difference between W and S leads to a very large phonon bandgap which in turn forbids the scattering between acoustic and optical phonon modes and thus resulting in very long phonon relaxation time.
- OSTI ID:
- 22350788
- Journal Information:
- Applied Physics Letters, Vol. 105, Issue 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BOLTZMANN EQUATION
CHALCOGENIDES
COMPUTERIZED SIMULATION
HAFNIUM COMPOUNDS
ITERATIVE METHODS
MASS NUMBER
MOLYBDENUM COMPOUNDS
PHONONS
RELAXATION TIME
SCATTERING
SELENIUM COMPOUNDS
SULFUR COMPOUNDS
TEMPERATURE RANGE 0273-0400 K
THERMAL CONDUCTIVITY
TRANSITION ELEMENT COMPOUNDS
TUNGSTEN COMPOUNDS
TUNGSTEN SULFIDES
TWO-DIMENSIONAL CALCULATIONS
ZIRCONIUM COMPOUNDS