Thermal conductivity of molybdenum disulfide nanotube from molecular dynamics simulations

Abstract

Single layer molybdenum disulfide (SLMoS2), a semiconductor possesses intrinsic bandgap and high electron mobility, has attracted great attention due to its unique electronic, optical, mechanical and thermal properties. Although thermal conductivity of SLMoS2 has been widely investigated recently, less studies focus on molybdenum disulfide nanotube (MoS2NT). Here, the comprehensive temperature, size and strain effect on thermal conductivity of MoS2NT are investigated. A chiralitydependent strain effect is identified in thermal conductivity of zigzag nanotube, in which the phonon group velocity can be significantly reduced by strain. Besides, results show that thermal conductivity has a ~T -1 and a ~L β relation with temperature from 200 to 400 K and length from 10 to 320 nm, respectively. This work not only provides feasible strategies to modulate the thermal conductivity of MoS2NT, but also offers useful insights into the fundamental mechanisms that govern the thermal conductivity, which can be used for the thermal management of low dimensional materials in optical, electronic and thermoelectrical devices.

Thermal Transport in One-Dimensional Van Der Waals Heterostructures: Effects of Coating Layers on the Thermal Conductivity of Carbon Nanotubes

“…The BNNT has a moderate thermal conductivity of 278.85 W/mK. The values of these three singlewalled nanotubes are in good agreement with the previous studies on the basis of NEMD methods 10,12,13. As for the double-walled nanotubes, the thermal conductivities of CNT@CNT (i.e., double-walled CNT ), CNT@BNNT, and CNT@MSNT extracted from the present study are 651.41 W/mK, 406.48 W/mK, and 99.67 W/mK, respectively.…”

“…7 Due to their superior thermal conductivity and outstanding mechanical stability, these 1D vdW heterostructures can serve as promising thermal interface materials in solving the problem of heat dissipation in modern electronic devices. 8 However, the thermal property of 1D heterostructures is still almost unexplored despite that the thermal transport behaviors of their pristine counterparts such as CNT, 9,10 BNNT, 11 and MSNT, 12,13 have been well investigated. To our best knowledge, among different 1D vdW heterostructures, only the thermal conductivity of CNT@BNNT has just been investigated.…”

Optimizing thermal transport in graphene nanoribbon based on phonon resonance hybridization

“…In order to take high-order interaction into account, further NEMD simulations are conducted for validation. The Large-scale Atomic/Molecular Massively Parallel Simulation (LAMMPS) package is used in the simulations [28][29][30][31][32]. The interatomic interactions are described by the optimized Tersoff potential, which has successfully reproduced the thermal transport properties of graphene [18,[33][34][35].…”

Thermal Transport in One-Dimensional Van Der Waals Heterostructures: Effects of Coating Layers on the Thermal Conductivity of Carbon Nanotubes

“…3.1 Thermal transport in double-walled nanotube heterostructures 10,12,13 As for the double-walled nanotubes, the thermal conductivities of CNT@CNT (i.e., double-walled CNT ), CNT@BNNT, and CNT@MSNT extracted from the present study are 651.41 W/mK, 406.48 W/mK, and 99.67 W/mK, respectively.…”