相关论文: Thermal contraction in silicon nanowires at low te…

By using first-principles tight-binding electronic structure calculation and Boltzmann transport equation, we investigate the size dependence of thermoelectric properties of silicon nanowires (SiNWs). With cross section area increasing, the…

The effect of geometrical confinement, atomic position and orientation of Silicon nanowires (SiNWs) on their thermal properties are investigated using the phonon dispersion obtained using a Modified Valence Force Field (MVFF) model. The…

By using molecular dynamics simulations, we study thermal conductivity of silicon nanowires (SiNWs) with different cross sectional geometries. It is found that thermal conductivity decreases monotonically with the increase of…

The thermal conductivity of silicon nanowires (SiNWs) is investigated by molecular dynamics (MD) simulation. It is found that the thermal conductivity of SiNWs can be reduced exponentially by isotopic defects at room temperature. The…

We propose to reduce the thermal conductivity of silicon nanowires (SiNWs) by introducing small hole at the centre, i.e. construct silicon nanotube (SiNT) structures. Our numerical results demonstrate that a very small hole (only 1%…

We compute atomistically the heat conductance for ultra-thin pristine silicon nanowires (SiNWs) with diameters ranging from 1 to 5 nm. The room temperature thermal conductance is found to be highly anisotropic: wires oriented along the…

It is suggested that low dimensionality can improve the thermoelectric (TE) power factor of a device, offering an enhancement of the ZT figure of merit. In this work the atomistic sp3d5s*-spin-orbit-coupled tight-binding model and the…

The in-plane coefficient of thermal expansion (CTE) for CdSe nanoplatelets with the zinc-blende structure containing from two to five monolayers is calculated from first principles within the quasiharmonic approximation. A comparison of the…

Phonon properties of small Si nanowires in [110] direction have been analyzed using density functional perturbation theory. Several samples with varying diameters ranging from 0.38 to 1.5 nm have been calculated. It is found that the…

The phonon thermal conductivity in diamond nanowires (DNW) is studied by molecular dynamics simulation. It is found that the thermal conductivity in narrower DNW is lower and does not show obvious temperature dependence; a very small value…

Low dimensional structures have demonstrated improved thermoelectric (TE) performance because of a drastic reduction in their thermal conductivity, {\kappa}l. This has been observed for a variety of materials, even for traditionally poor…

The thermal and lattice dynamical properties of seven silicon clathrate framework structures are investigated with ab initio density functional methods (frameworks I, II, IV, V, VII, VIII, and H). The negative thermal expansion (NTE)…

Thermal transport behavior in silicene nanotubes has become more important due to the application of these promising nanostructures in the engineering of next-generation nanoelectronic devices. We apply non-equilibrium molecular dynamics…

Low dimensional systems, nanowires, in particular, have exhibited excellent optical and electronic properties. Understanding the thermal properties in semiconductor nanowires is very important for their applications in their electronic…

Utilizing sp3d5s* tight-binding band structure and wave functions for electrons and holes we show that acoustic phonon limited hole mobility in [110] grown silicon nanowires (SiNWs) is greater than electron mobility. The room temperature…

We use variable-temperature (150--300\,K) single-crystal X-ray diffraction to re-examine the interplay between structure and dynamics in the ambient phase of the isotropic negative thermal expansion (NTE) material Cd(CN)$_2$. We find strong…

Porous nanowires (NWs) with tunable thermal conductance are examined as a candidate for thermoelectric (TE) devices with high efficiency (ZT). Thermal conductance of porous Si and Ge NWs is calculated using the complete phonon dispersion…

Negative thermal expansion (NTE) - the phenomenon where some materials shrink rather than expand when heated - is both intriguing and useful, but remains poorly understood. Current understanding hinges on the role of specific vibrational…

This paper examines the effect of temperature on the structural stability and mechanical properties of 20 layered (10,10) single walled carbon nanotubes (SWCNTs) under tensile loading using an O(N) tight binding molecular dynamics (TBMD)…

Polarization-dependent scattering anisotropy of cylindrical nanowires has numerous potential applications in, for example, nanoantennas, photothermal therapy, thermophotovoltaics, catalysis, sensing, optical filters and switches. In all…