Phonon transport in single-layer transition metal dichalcogenides: A first-principles study

Applied Physics Letters - Tập 105 Số 13 - 2014
Xiaokun Gu1, Ronggui Yang1
1University of Colorado at Boulder Department of Mechanical Engineering and Materials Science and Engineering Program, , Colorado 80309, USA

Tóm tắt

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, MX2 (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 WS2. 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.

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See supplementary material at http://dx.doi.org/10.1063/1.4896685 for extracting interatomic force constants from first-principles calculations, the basics of Boltzmann transport equation, the comparison between relaxation time approximation and the iterative approach, the contributions of the different phonon branches of 2H TMDCs and the phonon lifetime for the eight TMDCs.

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Applied Physics Letters

Tập 105 Số 13

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