期刊
NANOSCALE
卷 14, 期 36, 页码 13053-13058出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2nr02766f
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资金
- Chinese Scholarship Council (CSC) [202106020046]
- National Natural Science Foundation [52106068]
- China Postdoctoral Science Foundation [2020M680127]
- Guangdong Basic and Applied Basic Research Foundation [2021A1515011688]
- Shenzhen Science and Technology Program [RCBS20200714114919142]
- Guangdong Shenzhen Joint Key Fund [2019B1515120045]
- DFG [FR-2833/7]
- National Natural Science Foundation of China [U1930402]
The thermal transport characteristics of monolayer trigonal prismatic tantalum disulfide were investigated using first-principles calculations and the Boltzmann transport equation. It was found that four-phonon scattering and phonon-electron scattering significantly reduced the thermal conductivity. The study also revealed differences in the electronic thermal conductivity estimation and provided new insights into the physical mechanisms of thermal transport in metallic 2D systems.
Thermal transport characteristics of monolayer trigonal prismatic tantalum disulfide (2H-TaS2) are investigated using first-principles calculations combined with the Boltzmann transport equation. Due to a large acoustic-optical phonon gap of 1.85 THz, the four-phonon (4ph) scattering significantly reduces the room-temperature phononic thermal conductivity (kappa(ph)). With the further inclusion of phonon-electron scattering, kappa(ph) reduces to 1.78 W mK(-1). Nevertheless, the total thermal conductivity (kappa(total)) of 7.82 W mK(-1) is dominated by the electronic thermal conductivity (kappa(e)) of 6.04 W mK(-1). Due to the electron-phonon coupling, kappa(e) differs from the typical estimation based on the Wiedemann-Franz law with a constant Sommerfeld value. This work provides new insights into the physical mechanisms for thermal transport in metallic 2D systems with strong anharmonic and electron-phonon coupling effects. The phonon scattering beyond three-phonon (3ph) scattering and even kappa(e) are typically overlooked in computations, and the constant Sommerfeld value is widely used for separating kappa(e) and kappa(ph) from the experimental thermal conductivity. These conclusions have implications for both the computational and experimental measurements of the thermal properties of transition metal dichalcogenides.
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