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Register a new userManipulating thermal conductivity through substrate coupling
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We report a new approach to the thermal conductivity manipulation -- substrate coupling. Generally, the phonon scattering with substrates can decrease the thermal conductivity, as observed in recent experiments. However, we find that at certain regions, the coupling to substrates can increase the thermal conductivity due to a reduction of anharmonic phonon scattering induced by shift of the phonon band to the low wave vector. In this way, the thermal conductivity can be efficiently manipulated via coupling to different substrates, without changing or destroying the material structures. This idea is demonstrated by calculating the thermal conductivity of modified double-walled carbon nanotubes and also by the ice nanotubes coupled within carbon nanotubes.
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We study the effect of SiC substrate on thermal conductivity of epitaxial graphene nanoribbons (GNRs) using the nonequilibrium molecular dynamics method. We show that the substrate has strong interaction with single-layer GNRs during the thermal transport, which largely reduces the thermal conductivity. The thermal conductivity characteristics of suspended GNRs are well preserved in the second GNR layers of bilayer GNR, which has a weak van der Waals interaction with the underlying structures. The out-of-plane phonon mode is found to play a critical role on the thermal conductivity variation of the second GNR layer induced by the underlying structures.
Monolayer WS2 has been a competitive candidate in electrical and optoelectronic devices due to its superior optoelectronic properties. To tackle the challenge of thermal management caused by the decreased size and concentrated heat in modern ICs, it is of great significance to accurately characterize the thermal conductivity of the monolayer WS2, especially with substrate supported. In this work, the dual-wavelength flash Raman method is used to experimentally measure the thermal conductivity of the suspended and the Si/SiO2 substrate supported monolayer WS2 at a temperature range of 200 K - 400 K. The room-temperature thermal conductivity of suspended and supported WS2 are 28.45 W/mK and 15.39 W/mK, respectively, with a ~50% reduction due to substrate effect. To systematically study the underlying mechanism behind the striking reduction, we employed the Raman spatial mapping analysis combined with the molecular dynamics simulation. The analysis of Raman spectra showed the increase of doping level, reduction of phonon lifetime and suppression of out-of-plane vibration mode due to substrate effect. In addition, the phonon transmission coefficient was mutually verified with Raman spectra analysis and further revealed that the substrate effect significantly enhances the phonon scattering at the interface and mainly suppresses the acoustic phonon, thus leading to the reduction of thermal conductivity. The thermal conductivity of other suspended and supported monolayer TMDCs (e.g. MoS2, MoSe2 and WSe2) were also listed for comparison. Our researches can be extended to understand the substrate effect of other 2D TMDCs and provide guidance for future TMDCs-based electrical and optoelectronic devices.
Comprehensive understanding of thermal transport in nanostructured materials needs large scale simulations bridging length scales dictated by different physics related to the wave versus particle nature of phonons. Yet, available computational approaches implicitly treat phonons as either just waves or as particles. In this work, using a full wave-based Non-Equilibrium Greens Function (NEGF) method, and a particle-based ray-tracing Monte Carlo (MC) approach, we investigate the qualitative differences in the wave and particle-based phonon transport at the vicinity of nanoscale features. For the simple example of a nanoporous geometry, we show that phonon transmission agrees very well for both methods with an error margin of approximately 15%, across phonon wavelengths even for features with sizes down to 3-4 nm. For cases where phonons need to squeeze in smaller regions to propagate, we find that MC underestimates the transmission of long wavelength phonons whereas wave treatment within NEGF indicates that those long wavelength phonons can propagate more easily. We also find that particle-based simulation methods are somewhat more sensitive to structural variations compared to the wave-based NEGF method. The insight extracted from comparing wave and particle methods can be used to provide a better and more complete understanding of phonon transport in nanomaterials.
Thermal conductivities are routinely calculated in molecular dynamics simulations by keeping the boundaries at different temperatures and measuring the slope of the temperature profile in the bulk of the material, explicitly using Fouriers law of heat conduction. Substantiated by the observation of a distinct linear profile at the center of the material, this approach has also been frequently used in superdiffusive materials, such as nanotubes or polymer chains, which do not satisfy Fouriers law at the system sizes considered. It has been recently argued that this temperature gradient procedure yields worse results when compared with a method based on the temperature difference at the boundaries -- thus taking into account the regions near the boundaries where the temperature profile is not linear. We study a realistic example, nanocomposites formed by adding boron nitride nanotubes to a polymer matrix of amorphous polyethylene, to show that in superdiffusive materials, despite the appearance of a central region with a linear profile, the temperature gradient method is actually inconsistent with a conductivity that depends on the system size, and, thus, it should be only used in normal diffusive systems.
We report a record low thermal conductivity in polycrystalline MoS2 obtained by varying grain sizes and orientations in ultrathin films. By optimizing the sulphurisation parameters of nanometre-thick Mo layer, we could grow MoS2 films with tuneable morphologies. The thermal conductivity is extracted from a Raman laser power-dependent study on suspended samples. The lowest value of thermal conductivity of 0.27 Wm-1K-1, which reaches a similar value as teflon, is obtained in a polycrystalline sample formed by a combination of horizontally and vertically oriented grains, with respect to the bulk (001) monocrystal. Analysis by means of molecular dynamics and finite element method simulations confirm that such grain arrangement leads to lower grain boundary conductance. We discuss the possible use of these thermal insulating films in the context of electronics and thermoelectricity.
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