Low-field carrier transport properties in biased bilayer graphene

Based on a semiclassical Boltzmann transport equation in random phase approximation, we develop a theoretical model to understand low-field carrier transport in biased bilayer graphene, which takes into account the charged impurity scattering, acoustic phonon scattering, and surface polar phonon scattering as three main scattering mechanisms. The surface polar optical phonon scattering of carriers in supported bilayer graphene is thoroughly studied using the Rode iteration method. By considering the metal–BLG contact resistance as the only one free fitting parameter, we find that the carrier density dependence of the calculated total conductivity agrees well with that observed in experiment under different temperatures. The conductivity results also suggest that in high carrier density range, the metal–BLG contact resistance can be a significant factor in determining the BLG conductivity at low temperature, and both acoustic phonon scattering and surface polar phonon scattering play important roles at higher temperature, especially for BLG samples with a low doping concentration, which can compete with charged impurity scattering.     

表面低配位原子对声子的散射机制

由于纳米结构具有极高的表体比,声子-表面散射机制对声子的热输运性质起到关键作用.提出了表面低配位原子对声子的散射机制,并且结合量子微扰理论与键序理论推导出该机制的散射率.由于散射率正比于材料的表体比,这种散射机制对声子输运的重要性随着纳米结构尺寸的减小而增大.散射率正比于声子频率的4次方,所以这种散射机制对高频声子的作用远远强于对低频声子的作用.基于声子玻尔兹曼输运方程,计算了硅纳米薄膜和硅纳米线的热导率,发现本文模型比传统的声子-边界散射模型更接近实验值.此发现不仅有助于理解声子-表面散射的物理机制,也有助于应用声子表面工程调控纳米结构的热输运性质.     

Dispersion and thermal resistivity in silicon nanofilms by molecular dynamics

On nanoscale, thermal conduction is affected by system size. The reasons are increased phonon scattering and changes in phonon group velocity. In this paper, the in-plane thermal resistivity of nanoscale silicon thin films is analyzed by molecular dynamics (MD) techniques. Modifications to the dispersion relation are calculated directly with MD methods at high temperature. The results indicate that the dispersion relation starts to change for very thin films, at around two nanometers. The reasons are band folding and phonon confinement. Thermal resistivity is analyzed by the direct non-equilibrium method, and the results are compared to kinetic theory with modified dispersion relations. Thermal resistivity is affected by both surface scattering and dispersion. Moreover, in thin films, the characteristic vibrational frequency decreases, which in standard anharmonic scattering models indicates a longer relaxation time and affects the resistivity. The results indicate that in very thin films, the resistivity becomes highly anisotropic due to differences in surface scattering. In two cases, surface scattering was found to be the most important mechanism for increasing thermal resistivity, while in one case, phonon confinement was found to increase resistivity more than surface scattering.     

Influence of surface scattering on the thermal properties of spatially confined GaN nanofilm

Gallium nitride(GaN), the notable representative of third generation semiconductors, has been widely applied to optoelectronic and microelectronic devices due to its excellent physical and chemical properties. In this paper, we investigate the surface scattering effect on the thermal properties of GaN nanofilms. The contribution of surface scattering to phonon transport is involved in solving a Boltzmann transport equation(BTE). The confined phonon properties of GaN nanofilms are calculated based on the elastic model. The theoretical results show that the surface scattering effect can modify the cross-plane phonon thermal conductivity of GaN nanostructures completely, resulting in the significant change of size effect on the conductivity in GaN nanofilm. Compared with the quantum confinement effect, the surface scattering leads to the order-of-magnitude reduction of the cross-plane thermal conductivity in GaN nanofilm. This work could be helpful for controlling the thermal properties of Ga N nanostructures in nanoelectronic devices through surface engineering.     

Diffusive scattering of high-frequency phonons at free silicon surfaces

Comparing measurements of high-frequency phonon reflection at the uncovered and optically polished (100)-silicon surface, with calculations considering phonon focusing, reveal complete diffusive scattering with at most 4% specular reflection contribution. Two possible mechanisms causing diffusive scattering are discussed.     

Phonon scattering at siliconcrystal surfaces

Our observations of the reflection or backscattering of high-frequency phonons (v =280 GHz to 1 THz) at silicon-solid interfaces disagree significantly with predictions from the acoustic mismatch model. Interfaces composed of materials theoretically wellmatched, show high scattering experimentally. In contrast, interfaces theoretically poorly matched, show less phonon scattering than expected. Generally, this is best expressed by the fact that the interface scattering ranges from roughly 30–60% for different phonon modes with little dependence on the material covering the silicon crystal and different techniques of interface preparations. Thus, our experiments indicate that the well-known Kapitza anomaly of the phonon scattering at solid-liquid helium interfaces is not a special case; the same anomaly appears to be present at all tested interfaces. Our experiments are compared with detailed calculations which either assume pure specular or pure diffusive scattering. In these calculations the influence of the crystal anisotropy for the phonon propagation (phonon focussing) is included. This comparison shows, especially for the free silicon surface, that phonons are completely diffuse scattered. Hence, the acoustic mismatched model relying on specular reflection cannot be applied to the real silicon interface. The frequency dependence of phonon scattering at a free silicon interface indicates the existence of at least two different diffusive scattering mechanisms. Within our experimental limits in these two scattering processes the phonons are elastically scattered.     

Interaction of phonons and dirac fermions on the surface of Bi2Se3: a strong Kohn anomaly

We report the first measurements of phonon dispersion curves on the (001) surface of the strong three-dimensional topological insulator Bi2Se3. The surface phonon measurements were carried out with the aid of coherent helium beam surface scattering techniques. The results reveal a prominent signature of the exotic metallic Dirac fermion quasiparticles, including a strong Kohn anomaly. The signature is manifest in a low energy isotropic convex dispersive surface phonon branch with a frequency maximum of 1.8 THz and having a V-shaped minimum at approximately 2kF that defines the Kohn anomaly. Theoretical analysis attributes this dispersive profile to the renormalization of the surface phonon excitations by the surface Dirac fermions. The contribution of the Dirac fermions to this renormalization is derived in terms of a Coulomb-type perturbation model.     

Raman scattering from microcrystals

This review discusses the size effects on Raman scattering from microcrystals. For ionic microcrystals, the existence of surface phonon modes is predicted from electromagnetic theories. It is shown that Raman spectroscopy is very effective to detect the surface phonon modes. The size effects on nonpolar phonons in covalent microcrystals can also be studied by Raman spectroscopy. However, the relaxation of the wave-vector selection rule or the phonon confinement explains only some of the experimental data. Development of lattice dynamical theories of Raman scattering from microcrystals including surface effects is highly required. Enhancement of Raman intensities arising from the excitation of electromagnetic normal modes of microcrystals is also discussed.     

Piezoelectric scattering limited mobility characteristics of a degenerate surface layer in compound semiconductors at low lattice temperatures

The theory is developed for piezoelectric scattering rate of carriers in a degenerate surface layer under the condition of low temperature when the approximations of the well-known traditional theory are not valid. The scattering rates thus obtained are then used to estimate the zero-field mobility characteristics for the surface layers under similar condition of low temperature. The results for the surface layers in GaAs and ZnO show that when one takes into account either the degeneracy of the carrier ensemble or the finite energy of the phonons or both, the energy dependence of the scattering rates changes significantly from what follows for a non-degenerate ensemble or from the traditional theory, where one makes use of the high-temperature approximation and thus assumes equipartition law for the phonon distribution, and neglects the phonon energy in the energy balance equation of the electron–phonon system. It is observed that the zero-field mobility characteristics that follow from these scattering rates are interesting in that they are quite different from what turns out either for a non-degenerate ensemble or in the high-temperature approximations.     

The effect of surface roughness on lattice thermal conductivity of silicon nanowires

A theoretic model is presented to take into account the roughness effects on phonon transport in Si nanowires (NWs). Based on the roughness model, an indirect Monte Carlo (MC) simulation is carried out to predict the lattice thermal conductivities of the NWs with different surface qualities. Through fitting the experimental data with the MC predictions, the scattering strength on phonons from the boundary, umklapp phonon-phonon processes and impurities can be estimated. It is found that the scattering on phonons by the roughness cell boundaries in a rough nanowire can reduce the phonon mean free path to be smaller than the nanowire diameter, the Casimir limit of the phonon mean free path in a flat nanowire for phonons engaged in completely diffused boundary scattering processes.     

Scattering by polar-optical phonons in a quasi-two-dimensional semiconductor

The scattering rate and momentum relaxation time for scattering of electrons in the quasi-two-dimensional quantized levels of an inversion or accumulation layer on a semiconductor surface is calculated for interactions via the polar-optical phonon. This interaction represents an important scattering mechanism in compound semiconcudctors. The quantization of the motion perpendicular to the surface enhances the scattering by this process over the bulk scattering.     

Spectroscopy of shear horizontal surface phonons by rotation-flip scattering of ortho-H2 molecules

Ortho-H2 molecules in the j=1 state are predicted, on the basis of a simple extension of the distorted wave approximation, to excite shear-horizontal (SH) polarized surface phonon modes, which are symmetry forbidden in inelastic He atom planar scattering. The symmetry breaking is provided by Deltam-rotational flip transitions which couple efficiently to the shear-horizontal modes. A confirmation is provided by the observation of SH surface phonons in phonon inelastic scattering of H2 from NaCl(001).     

Monte Carlo simulation of inelasting surface scattering; Phonon transfer model applied to Br2 and no scattering from graphite surfaces

The inelastic scattering results in the form of angular distributions for Br₂-graphite (Holmlid et al.) and NO-graphite (Ertl et al.) have been analyzed using a Monte Carlo simulation technique and a one-phonon transfer model, sampling from the distribution of phonons perpendicular to the surface. The Br₂ results can be well reproduced by the calculations, and so can the lobe peak position for NO scattering at high surface temperature. For NO scattering at low surface temperature both phonon gain and loss processes contribute to the observed lobe, and its angular width is well described in this way. The full lobe can only be explained by two-phonon difference processes, however. If the phonons are assumed to follow Boltzmann instead of the correct Bose-Einstein statistics, improved fits are found in some cases. This probably indicates that dynamical effects, as for example a varying energy transfer probability, are important during the phonon transfer. The experimentally observed quasi-cosine shape of the lobes below the specular direction is well reproduced by a loss process with no excitation function, using only the distribution of phonon frequencies in the surface layer.     

Thermal conductivity of VLS-grown rough Si nanowires with various surface roughnesses and diameters

In this paper, we synthesize VLS-grown rough Si nanowires using Mn as a catalyst with various surface roughnesses and diameters and measured their thermal conductivities. We grew the nanowires by a combination vapor-liquid-solid and vapor-solid mechanism for longitudinal and radial growth, respectively. The surface roughness was controlled from smooth up to about 37 nm by the radial growth. Our measurements showed that the thermal conductivity of rough surface Si nanowires is significantly lower than that of smooth surface nanowires and decreased with increasing surface roughness even though the diameter of the smooth nanowire was lower than that of the rough nanowires. Considering both nanowires were grown via the same growth mechanism, these outcomes clearly demonstrate that the rough surface induces phonon scattering and reduces thermal conductivity with this nanoscale-hole-free nanowires. Control of roughness induced phonon scattering in Si nanowires holds promise for novel thermoelectric devices with high figures of merit.     

First-principles study of the phonon spectrum of ɛ-GaSe

The phonon spectrum and phonon density of states of ?-GaSe layered semiconductor have been studied from the first principles in the linear-response approximation. The elastic constants and acoustic velocities along and across layers have been determined. The study of the equilibrium structure and phonon spectrum of the (0001) surface of ?-GaSe has demonstrated that the volume and surface structural dynamic properties of these crystals differ insignificantly. The calculated frequencies and symmetries of the phonon modes in the center of the Brillouin zone are in good agreement with the experimental data obtained from the Raman scattering and infrared spectra.     

声子散射下碳纳米管场效应管建模方法研究

声子散射对碳纳米管场效应管(carbon nanotube field effect transistor, CNTFET)的特性有着不可忽略的影响. 传统研究方法基于弹道输运模型来分析发生声子散射时各参数对器件特性的影响, 进而建立CNTFET声子散射模型.为了降低模型复杂度, 提高仿真计算的速度, 本文深入研究了CNTFET的声子散射影响, 对手性、温度和能量三个参数的变化进行了仿真, 分析了参数对器件特性的影响. 采用线性近似拟合的方式建立了一种新的CNTFET声子散射模型.通过分析散射下电流的变化, 验证了该模型的正确性和有效性.与半经典散射模型相比, 该模型由于不需要进行积分计算, 计算过程较为简单, 降低了运算量. 关键词： 碳纳米管场效应管 声子散射模型 线性近似拟合     

High-resolution electron energy-loss spectroscopy analysis of Ag(001): discovery of a new surface longitudinal mode using first-principles phonon calculations

We present analysis of electron-energy loss spectra of Ag(001) using first-principles surface phonon and multiple scattering inelastic cross-section calculations. Excellent agreement with experiment is obtained. The study reveals a new longitudinal surface phonon at which causes the measured loss peak to shift as the incident energy is varied. These results demonstrate the importance of using accurate theory for proper interpretation of EELS spectra and indicate that force-constant models with adjustable parameters may be misleading.     

First-order Raman scattering in cylindrical wurtzite nanowire

We have presented a theoretical study on electron resonant Raman scattering (ERRS) process associated with the bulk longitudinal optical (LO), surface optical (SO) and quasi-confined (QC) phonon modes in a free-standing wurtzite nanowire (NW). We consider the Fröhlich electron–phonon interaction in the framework of the dielectric continuum model. Numerical calculations on the GaN material reveal that differential cross-section (DCS) is sensitive to the wire size. The bulk LO and high-frequency quasi-confined (QC₊) phonons make main contributions to the DCS and the impact of the SO phonon can be negligible in the ERRS process. Moreover, scattering intensity of the bulk LO phonon is strongly enhanced as the incident photon energy approaches the energy band-gap of the GaN.     

Surface optical phonon—assisted electron Raman scattering in a semiconductor quantum disc

We have carried out a theoretical calculation of the differential cross section for the electron Raman scattering process associated with the surface optical phonon modes in a semiconductor quantum disc.electron states are considered to be confined within a quantum disc with infinite potential barriers.The optical phonon modes we have adopted are the slab phonon modes by taking into consideration the Frohlich interaction between an electron and a phonon.The selection rules for the Raman process are given.Numerical results and a discussion are also presented for various radii and thicknesses of the disc,and different incident radiation energies.     

Raman scattering from surface optical phonon mode in gallium phosphide nanomaterials

The Raman scattering from gallium phosphide (GaP) nanoparticles (~53 nm) and nanosolids has been investigated. By means of Lorentzian fitting of the Raman scattering spectra, a surface optical phonon (SO) peak located between the transverse optical (TO) phonon and longitudinal optical (LO) phonon frequencies became observable. It has been proved by X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) that a core-shell heterostructure is characteristic of the structure of GaP nanoparticles. According to electromagnetic theory, the SO frequency of the piezoelectric/semiconductor heterostructural nanomaterials was calculated.