Bing-Shen Wang

Minimum thermal conductance in graphene and boron nitride superlattice

The minimum thermal conductance versus supercell size (ds) is revealed in graphene and boron nitride superlattice with ds far below the phonon mean free path. The minimum value is reached at a constant ratio of ds/L ≈ 5%, where L is the thickness of the superlattice; thus, the minimum point of ds depends on L. The phenomenon is attributed to the localization property and the number of confined modes in the superlattice. With the increase of ds, the localization of the confined mode is enhanced while the number of confined modes decreases, which directly results in the minimum thermal conductance.

A review on the flexural mode of graphene: lattice dynamics, thermal conduction, thermal expansion, elasticity and nanomechanical resonance.

Single-layer graphene is so flexible that its flexural mode (also called the ZA mode, bending mode, or out-of-plane transverse acoustic mode) is important for its thermal and mechanical properties. Accordingly, this review focuses on exploring the relationship between the flexural mode and thermal and mechanical properties of graphene. We first survey the lattice dynamic properties of the flexural mode, where the rigid translational and rotational invariances play a crucial role. After that, we outline contributions from the flexural mode in four different physical properties or phenomena of graphene-its thermal conductivity, thermal expansion, Youngs modulus and nanomechanical resonance. We explain how graphenes superior thermal conductivity is mainly due to its three acoustic phonon modes at room temperature, including the flexural mode. Its coefficient of thermal expansion is negative in a wide temperature range resulting from the particular vibration morphology of the flexural mode. We then describe how the Youngs modulus of graphene can be extracted from its thermal fluctuations, which are dominated by the flexural mode. Finally, we discuss the effects of the flexural mode on graphene nanomechanical resonators, while also discussing how the essential properties of the resonators, including mass sensitivity and quality factor, can be enhanced.

First principle study of the thermal conductance in graphene nanoribbon with vacancy and substitutional silicon defects

The thermal conductance in graphene nanoribbon with a vacancy or silicon point defect is investigated by nonequilibrium Green’s function (NEGF) formalism combined with first-principles calculations of density-functional theory with local density approximation. The thermal conductance is very sensitive to the position of the vacancy defect, while insensitive to the position of silicon defect. A vacancy defect situated at the center of the nanoribbon generates a saddlelike surface, which greatly reduces the thermal conductance by strong scattering to all phonon modes; while an edge vacancy defect only results in a further reconstruction of the edge and slightly reduces the thermal conductance.

Raman and infrared properties and layer dependence of the phonon dispersions in multilayered graphene

The symmetry group analysis is applied to classify the phonon modes of N-stacked graphene layers (NSGLs) with AB and AA stacking, particularly their infrared and Raman properties. The dispersions of various phonon modes are calculated in a multilayer vibrational model, which is generalized from the lattice vibrational potentials of graphene to including the interlayer interactions in NSGLs. The experimentally reported redshift phenomena in the layer-number dependence of the intralayer optical C-C stretching mode frequencies are interpreted. An interesting low-frequency interlayer optical mode is revealed to be Raman or infrared active in even or odd NSGLs, respectively. Its frequency shift is sensitive to the layer number and saturated at about 10 layers.

Chiral symmetry analysis and rigid rotational invariance for the lattice dynamics of single-wall carbon nanotubes

We provide a detailed expression of the vibrational potential for the lattice dynamics of single-wall carbon nanotubes (SWCNTs) satisfying the requirements of the exact rigid translational as well as rotational symmetries, which is a nontrivial generalization of the valence force model for the planar graphene sheet. With the model, the low-frequency behavior of the dispersion of the acoustic modes as well as the flexure mode can be precisely calculated. Based upon a comprehensive chiral symmetry analysis, the calculated mode frequencies (including all the Raman- and infrared-active modes), velocities of acoustic modes, and the polarization vectors are systematically fitted in terms of the chiral angle and radius, where the restrictions of various symmetry operations of SWCNTs are fulfilled.

Rapid thermal annealing effects on step-graded InAlAs buffer layer and In0.52Al0.48As/In0.53Ga0.47As metamorphic high electron mobility transistor structures on GaAs substrates

A step-graded InAlAs buffer layer and an In0.52Al0.48As/In0.53Ga0.47As metamorphic high electron mobility transistor (MM-HEMT) structures were grown by molecular beam epitaxy on GaAs (001) substrates, and rapid thermal annealing was performed on them in the temperature range 500-800 degreesC for 30 s. The as-grown and annealed samples were investigated with Hall measurements, and 77 K photoluminescence. After rapid thermal annealing, the resistivities of step-graded InAlAs buffer layer structures became high. This can avoid leaky characteristics and parasitic capacitance for MM-HEMT devices. The highest sheet carrier density n(s) and mobility mu for MM-HEMT structures were achieved by annealing at 600 and 650degreesC, respectively. The relative intensities of the transitions between the second electron subband to the first heavy-hole subband and the first electron subband to the first heavy-hole subband in the MM-HEMT InGaAs well layer were compared under different annealing temperatures

A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes

In this paper, we propose a lattice dynamic treatment for the total potential energy of single-walled carbon nanotubes (SWCNTs) which is, apart from a parameter for the nonlinear effects, extracted from the vibrational energy of the planar graphene sheet. The energetics, elasticity and lattice dynamics are treated in terms of the same set of force constants, independently of the tube structures. Based upon this proposal, we have investigated systematically the relaxed lattice configuration for narrow SWCNTs, the strain energy, the Youngs modulus and Poisson ratio, and the lattice vibrational properties with respect to the relaxed equilibrium tubule structure. Our calculated results for various physical quantities are nicely in consistency with existing experimental measurements. In particular, we verified that the relaxation effect makes the bond length longer and the frequencies of various optical vibrational modes softer. Our calculation provides evidence that the Youngs modulus of an armchair tube exceeds that of the planar graphene sheet, and that the large diameter limits of the Youngs modulus and Poisson ratio are in agreement with the experimental values of graphite; the calculated radial breathing modes for ultra-narrow tubes with diameters ranging between 2 and 5 A coincide with the experimental results and the existing ab initio calculations with satisfaction. For narrow tubes with a diameter of 20 A, the calculated frequencies of optical modes in the tubules tangential plane, as well as those of radial breathing modes, are also in good agreement with the experimental measurements. In addition, our calculation shows that various physical quantities of relaxed SWCNTs can actually be expanded in terms of the chiral angle defined for the corresponding ideal SWCNTs.

Oriented nanotwins induced by electric current pulses in Cu-Zn alloy

After applying an electrical current pulse (ECP) to samples of Cu–Zn alloy, {111} oriented nanotwins parallel to the ECP direction in α phase grains have been observed at ambient temperature. It seems that (a) these samples have heated up to a temperature much higher than the α to β phase transformation temperature and (b) new β nuclei on the {110} planes have formed in the original α phase. As a result, with the samples being rapidly cooled, these oriented nanotwins will be formed with the β to α martensitic transformation.

Interlayer breathing and shear modes in few-layer black phosphorus

The interlayer breathing and shear modes in few-layer black phosphorus are investigated for their symmetry and lattice dynamical properties. The symmetry groups for the even-layer and odd-layer few-layer black phosphorus are utilized to determine the irreducible representation and the infrared and Raman activity for the interlayer modes. The valence force field model is applied to calculate the eigenvectors and frequencies for the interlayer breathing and shear modes, which are explained using the atomic chain model. The anisotropic puckered configuration for black phosphorus leads to a highly anisotropic frequency for the two interlayer shear modes. More specifically, the frequency for the shear mode in the direction perpendicular to the pucker is less than half of the shear mode in the direction parallel with the pucker. We also report a set of specular interlayer modes having the same frequency for all few-layer black phosphorus with layer numbers N being a multiple of 3, because these modes manifest themselves as collective vibrations of atoms in specific layers. The optical activity of the collective modes enables possible experimental identification for these modes.

Molecular dynamics simulation for heat transport in thin diamond nanowires

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 (about 2.0 W/m/K) of thermal conductivity is observed in ultra-narrow DNW, which may be of potential applications in thermoelectric devices. These two phenomena are probably due to the dominant surface effect and phonon confinement effect in narrow DNW. Our simulation reveals a high anisotropy in the heat transport of DNW. Specifically, the thermal conductivity in DNW along [110] growth direction is about five times larger than that of [100] and [111] growth directions. The anisotropy is believed to root in the anisotropic group velocity for acoustic phonon modes in DNW along three different growth directions.