Phonon Transport in Single-Layer Transition Metal Dichalcogenides: a First-Principles Study
By Xiaokun Gu, Ronggui Yang. 2014
378 citations recorded by the source corpus.
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 {\mu}m. 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.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/3d74ac2f731083bfe348fb6ab971a0542aeee5fe
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In Materials Chemistry
- Xiaobo Yin
- Yujie Wei
- Xiaoying Zhuang
- Baowen Li
- Xiaokun Gu
- Timon Rabczuk
- Ronggui Yang
- Bohayra Mortazavi
Citations in the corpus
- Colloquium: Phononic thermal properties of two-dimensional materials (2017, methodology): “For other 2D crystals, such as buckled honeycomb crystals (Gu and Yang, 2015) and 1T TMDs (Gu and Yang, 2014), there is no symmetry in their crystals which results in stronger phonon scattering compared to planar crystals and 2H TMDs.”
- Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles (2020, background): “The higher thermal conductivity of WA2Z4 than MoA2Z4 is also consistent with the reported trend for the WS2 and MoS2 monolayers [85].”