Thermal Rectification Modulation of Parallel Multiple Carbon/Boron Nitride Heteronanotubes.

Thermal rectification (TR) efficiency has always been an important concern for thermal rectifiers. However, in practical terms, the amount of heat conduction is equally not negligible. To get high values on both of them, the carbon nanotube arrays with high thermal conductivity and large heat conduction areas were considered, along with carbon/boron nitride heteronanotubes (CBNNTs) with excellent TR property. In our work, multiple CBNNT models are constructed, and the TR ratio under different conditions is investigated using nonequilibrium molecular dynamics, with double CBNNTs (D-CBNNTs) aligned in parallel as the main analytical object. It is shown that weakening the intertube coupling is an available way to enhance the TR ratio, and adjusting the heteronanotube length and spacing can also effectively regulate the TR. In the process of changing the coupling coefficient, we analyzed both phonon changes and atomic vibrations and got a good correspondence, and the BN region is more variable in D-CBNNTs. In addition, the covariation of phonon localization and intertube phonon exchange with the coupling coefficient results in an invariant backward heat flux in the D-CBNNT. Furthermore, by adjusting the carbon proportion and lowering the coupling coefficient in the model, an excellent TR ratio in four CBNNTs was obtained and its heat flux is even larger than the value at a carbon percentage of 50% in larger coupling. We fully utilized the phonon density of states, phonon participation rate, and mean square displacement. Our results demonstrate the possibility of multiple CBNNTs as thermal rectifiers and provide theoretical guidance for heteronanotube arrays to be applied.

Thermal transport and phonon localization in periodich-GaN/h-AlN superlattices.

The widely observed non-diffusive phonon thermal transport phenomenon in nanostructures is largely attributed to classical size effects, which ignore the characteristic of phonon wave. In this context, the crossover transition process from incoherent to coherent phonon transport in two-dimensional heterogeneous periodich-GaN/h-AlN superlattices is demonstrated using a non-equilibrium molecular dynamics approach, where the localization behavior of thermal phonons is particularly significant. The results show that the thermal transport of the superlattice structure is affected by a combination of structural parameters and temperature. The thermal conductivity (TC) of the superlattice decreases and then increases as the interface density increases. Phonon-interface scattering dominates the incoherent phonon transport, while local phonons modulate the transport in the coherent region. Thus, the competition between phonon wave and particle properties causes the transition from incoherent to coherent phonon transport. In addition, as the TC valley depth slows down with increasing system temperature, the scattering of medium and high frequency phonons is enhanced and the phonon lifetime decreases. Research on localized phonons in superlattices provides theoretical support for thermal transport regulation in basal low-dimensional materials.

Tuning interfacial thermal conductance of GaN/AlN heterostructure nanowires by constructing core/shell structure.

The ability to tune the interfacial thermal conductance of GaN/AlN heterojunction nanowires (NWs) with a core/shell structure is shown using molecular dynamics and non-equilibrium Green's functions method. In particular, an increase in the shell thickness leads to a significant improvement of interfacial thermal conductance of GaN/AlN core/shell NWs. At room temperature (300 K), the interfacial thermal conductance of NWs with specific core/shell ratio can reach 0.608 nW K-1, which is about twice that of GaN/AlN heterojunction NWs due to the weak phonon scattering and phonon localization. Moreover, changing the core/shell type enables one to vary interfacial thermal conductance relative to that of GaN/AlN heterojunction NWs. The results of the study provide an important guidance for solving the thermal management problems of GaN-based devices.

Phonon localization and resonance in thermal transport of pillar-based GaAs nanowires.

Exploring the possibility of nanostructures to modulate thermal conductivity (TC) contributes to promote a deeper comprehension of phonon diffusion and transport processes with the design of thermally insulated devices with high ZT values, and the GaAs nanowires (NWs) widely used in optoelectronic and microelectronic devices exhibit nondiffusive phonon thermal transport phenomena attributed to size effects, while ignoring the wave effects of phonons. Here, we simulate the TC of pillar-based GaAs NWs using non-equilibrium molecular dynamics and Monte Carlo simulations. The spatial distribution of density of states, temperature and heat flow distribution clouds, phonon participation rate, dispersion curves and phonon transmittance of atoms were calculated to investigate the phonon thermal transport processes in pillar-based NWs. The calculation results show that the pillar-based surface reduce the TC by 16%, the TC of pristine NW increases with axial and equivalent diameter, and the TC of pillar-based NW increases nonlinearly with axial length and increases with radial length. The phonon-surface scattering intensity is enhanced by the perturbation introduced by the pillared surface with a substantial decrease in phonon transmission capacity and a break in long-wavelength phonon transport even annihilated, which leads to surface phonon localization. Nanopillars not only enhance the phonon-surface scattering intensity at low frequencies, but also reconfigure the dispersion curve to reduce the group velocity. A series of flat resonance phonon modes are generated throughout the whole spectrum due to the hybridization between the local resonance phonon modes of the nanopillar and the phonon modes of the substrate NWs, resulting in the phonon modes shifting to lower frequencies. The pillar-based surface induced surface phonon localization and local resonance phenomenon contributes to the modulation of phonon thermal transport in GaAs-based field-effect transistors.

Strong Acoustic Phonon Localization in Copolymer-Wrapped Carbon Nanotubes.

Understanding and controlling exciton-phonon interactions in carbon nanotubes has important implications for producing efficient nanophotonic devices. Here we show that laser vaporization-grown carbon nanotubes display ultranarrow luminescence line widths (120 µeV) and well-resolved acoustic phonon sidebands at low temperatures when dispersed with a polyfluorene copolymer. Remarkably, we do not observe a correlation of the zero-phonon line width with (13)C atomic concentration, as would be expected for pure dephasing of excitons with acoustic phonons. We demonstrate that the ultranarrow and phonon sideband-resolved emission spectra can be fully described by a model assuming extrinsic acoustic phonon localization at the nanoscale, which holds down to 6-fold narrower spectral line width compared to previous work. Interestingly, both exciton and acoustic phonon wave functions are strongly spatially localized within 5 nm, possibly mediated by the copolymer backbone, opening future opportunities to engineer dephasing and optical bandwidth for applications in quantum photonics and cavity optomechanics.

Structural Evolution of Supercritical CO2 across the Frenkel Line.

Here, we study structural properties of the supercritical carbon dioxide and discover the existence of persistent medium-range order correlations, which make supercritical carbon dioxide nonuniform and heterogeneous on an intermediate length scale. We report on the CO2 heterogeneity shell structure where, in the first shell, both carbon and oxygen atoms experience gas-like-type interactions with short-range order correlations while within the second shell, oxygen atoms essentially exhibit a liquid-like type of interactions due to localization of transverse-like phonon packets. Importantly, we highlight a catalytic role of atoms inside of the nearest-neighbor heterogeneity shell in providing a mechanism for diffusion and proving the existence of an additional thermodynamic boundary in the supercritical carbon dioxide on an intermediate length scale. Finally, we discuss important implications for answering the intriguing question whether Venus may have had CO2 oceans and urge for an experimental detection of this persistent local-order heterogeneity.