基于分子动力学的石墨炔纳米带空位缺陷的导热特性

空位缺陷石墨炔比完整石墨炔更贴近实际材料,而空位缺陷的多样性可导致更丰富的导热特性,因此模拟各种空位缺陷对热导率的影响显得尤为重要.采用非平衡分子动力学方法,通过在纳米带长度方向上施加周期性边界条件,基于AIREBO(adaptive intermolecular reactive empirical bond order)势函数描述碳-碳原子间的相互作用,模拟了300 K时单层石墨炔纳米带乙炔链上单空位缺陷和双空位缺陷以及苯环上单空位缺陷对其热导率的影响,利用Fourier定律计算热导率.模拟结果表明,对于几十纳米尺度范围内的石墨炔纳米带热导率,1)由于声子的散射集中和声子倒逆过程增强,与完美无缺陷的石墨炔纳米带相比,空位缺陷会导致石墨炔纳米带热导率的下降;2)由于声子态密度匹配程度高低的不同,相比于乙炔链上的空位缺陷,苯环的空位缺陷对石墨炔纳米带热导率影响更大,乙炔链上空位缺陷数量对石墨炔纳米带热导率的影响明显;3)由于尺寸效应问题,随着长度增加,石墨炔纳米带热导率会相应增大.本文的研究可为在一定尺度下进行石墨炔纳米带热导率的调控问题提供参考.     

An ab initio investigation of vibrational,thermodynamic, and optical properties of Sc_2AlC MAX compound

The structural vibrational, thermodynamical, and optical properties of potentially technologically important, weakly coupled MAX compound, Sc2 Al C are calculated using density functional theory(DFT). The structural properties of Sc_2AlC are compared with the results reported earlier. The vibrational, thermodynamical, and optical properties are theoretically estimated for the first time. The phonon dispersion curve is calculated and the dynamical stability of this compound is investigated. The optical and acoustic modes are observed clearly. We calculate the Helmholtz free energy(F), internal energy(E), entropy(S), and specific heat capacity(Cv) from the phonon density of states. Various optical parameters are also calculated. The reflectance spectrum shows that this compound has the potential to be used as an efficient solar reflector.     

Effect of triangular vacancy defect on thermal conductivity and thermal rectification in graphene nanoribbons

We investigate the thermal transport properties of armchair graphene nanoribbons (AGNRs) possessing various sizes of triangular vacancy defect within a temperature range of 200–600 K by using classical molecular dynamics simulation. The results show that the thermal conductivities of the graphene nanoribbons decrease with increasing sizes of triangular vacancy defects in both directions across the whole temperature range tested, and the presence of the defect can decrease the thermal conductivity by more than 40% as the number of removed cluster atoms is increased to 25 (1.56% for vacancy concentration) owing to the effect of phonon–defect scattering. In the meantime, we find the thermal conductivity of defective graphene nanoribbons is insensitive to the temperature change at higher vacancy concentrations. Furthermore, the dependence of temperatures and various sizes of triangular vacancy defect for the thermal rectification ration are also detected. This work implies a possible route to achieve thermal rectifier for 2D materials by defect engineering.     

Interaction of optical phonons with anisotropic imperfections

Inelastic (Raman) light scattering by phonons interacting with anisotropic imperfections is investigated. Three different kind of disorder-induced defects (point, linear and planar) have been considered. The optical phonon width and line shape are found to depend importantly on the dimension of the imperfections. There is a close correspondence between the scale of the imperfection and the phonon line shape observed in the Raman scattering experiments. The dependence of the phonon frequency shift and width on the defect concentrations is calculated, and the critical concentrations at which the optical phonon can no longer be observed are determined. Pis’ma Zh. éksp. Teor. Fiz. 66, No. 12, 817–822 (25 December 1997) Published in English in the original Russian journal. Edited by Steve Torstveit.     

Resonance Raman scattering in graphene: Probing phonons and electrons

In this work, by using different laser excitation energies, we obtain important electronic and vibrational properties of mono- and bi-layer graphene. For monolayer graphene, we determine the phonon dispersion near the Dirac point for the in-plane transverse optical (iTO) mode. This result is compared with recent calculations that take into account electron–electron correlations for the phonon dispersion around the K point. For bilayer graphene we extract the Slonczewski–Weiss–McClure band parameters and compare them with recent infrared measurements. We also analyze the second-order feature in the Raman spectrum for trilayer graphene.     

Surface optical Raman modes in GaN nanoribbons

Raman scattering studies were performed in GaN nanoribbons grown along [1 0 0]. These samples were prepared inside Na‐4 mica nanochannels by the ion‐exchange technique and subsequent annealing in NH₃ ambient. Detailed morphological and structural studies including the crystalline orientation were performed by analyzing the vibrational properties in these GaN nanoribbons. Pressure in the embedded structure was calculated from the blue shift of the E₂(high) phonon mode of GaN. Possible red shift of optical phonon modes due to the quantum confinement is also discussed. In addition to the optical phonons allowed by symmetry, two additional Raman peaks were also observed at ∼633 and 678 cm⁻¹ for these nanoribbons. Calculations for the wavenumbers of the surface optical (SO) phonon modes in GaN in Na‐4 mica yielded values close to those of the new Raman modes. The SO phonon modes were calculated in the slab (applicable to belt‐like nanoribbon) mode, as the wavenumber and intensity of these modes depend on the size and the shape of the nanostructures. The effect of surface‐modulation‐assisted electron–SO phonon scattering is suggested to be responsible for the pronounced appearance of SO phonon modes. A scaling factor is also estimated for the interacting surface potential influencing the observed SO Raman scattering intensities. Copyright © 2010 John Wiley & Sons, Ltd.     

Localized phonon states at the edge of the continuous spectrum

An analysis is made of the influence of defects on the averaged Green’s function of optical phonons whose imaginary part is proportional to the cross section for Raman one-phonon light scattering, which depends on the frequency transfer. A variant of the “cross” technique which can take into account the localized states at defects is used. The defects are assumed to be two-dimensional (of the dislocation type) at which localized states exist near the edge of the continuous spectrum interacting weakly with the defect. As a result of this interaction, which depends on the defect concentration, the states of the continuous spectrum are shifted and broadened, the inhomogeneous broadening depending strongly on the frequency transfer (phonon density of states effect), which leads to asymmetry of the Raman line. The defect concentration also influences the localized states which interact mainly via band states.     

Calculation of Vacancy Induced Properties in FCC Metals Using an Alternative Lattice Dynamical Model

Combining the conventional Kanzaki's lattice statics method with an alternative lattice dynamical model called decoupling transformation, a new approach is proposed to calculate the vacancy induced properties in FCC metals. This approach has the advantage over the traditional least-square fit approach in the way that all the model parameters are linearly independent and so it can avoid the problem of non-uniqueness in dynamical model parameters when interactions with more distant atoms are taken into account by fitting to the experimental phonon frequencies only. Numerical results on the lattice dynamical properties such as phonon dispersion curves and interatomic interaction force constants and the vacancy induced properties such as the atomic displacements, lattice relaxation energy, divacancy interaction energy and relaxation volume are obtained specifically for two similar FCC metals, to wit, Cu and Ni and are compared with previous calculations. It is concluded that the interatomic interactions up to the fourth nearest neighbours are already good enough for describing both the lattice vibrational and vacancy induced properties for both metals.     

Raman scattering using vortex light

We re-examine the theory of Raman scattering in cubic crystals. The unconventional vector potential of vortex light leads to new selection rules. We show that in this novel optical process, (a) silent phonon modes become active and (b) scattering tensors change for ordinary Raman active phonon modes. Calculation based on a simplified model shows that the vortex Raman scattering intensity can be comparable with that of ordinary Raman process.     

Mixed molecular and atomic phase of dense hydrogen

We used Raman and visible transmission spectroscopy to investigate dense hydrogen (deuterium) up to 315 (275) GPa at 300 K. At around 200 GPa, we observe the phase transformation, which we attribute to phase III, previously observed only at low temperatures. This is succeeded at 220 GPa by a reversible transformation to a new phase, IV, characterized by the simultaneous appearance of the second vibrational fundamental and new low-frequency phonon excitations and a dramatic softening and broadening of the first vibrational fundamental mode. The optical transmission spectra of phase IV show an overall increase of absorption and a closing band gap which reaches 1.8 eV at 315 GPa. Analysis of the Raman spectra suggests that phase IV is a mixture of graphenelike layers, consisting of elongated H2 dimers experiencing large pairing fluctuations, and unbound H2 molecules.     

Theoretical investigations on vibrational properties and thermal conductivities of ternary antimonides TiXSb,ZrXSb and HfXSb (X = Si,Ge)

We have performed density functional calculations of the vibrational and thermodynamic properties of the ternary antimonides TiXSb, ZrXSb and HfXSb (X = Si, Ge). The direct method is used to calculate the phonon dispersion relation and phonon density of states for these compounds as well as their infrared and Raman active mode frequencies for the first time. Their dynamical stability is confirmed by phonon spectra. The lattice thermal conductivities of these compounds have been calculated from third-order force constants and plotted as a function of temperature. We have also evaluated the high temperature thermal conductivity by means of the Clarke’s model and Cahill’s model. Some selected thermodynamical properties, e.g. Gibbs free energy, entropy and heat capacity at constant volume are predicted theoretically and discussed. We have showed the relationships between thermodynamical properties and temperature.     

氮掺杂和空位对石墨烯纳米带热导率影响的分子动力学模拟

石墨烯是近年纳米材料研究领域的一个热点,其独特的热学性质受到了广泛关注,为了实现对石墨烯传热特性的预期与可控,利用氮掺杂和空位缺陷对石墨烯进行改性.采用非平衡态分子动力学方法研究了扶手形石墨烯纳米带中氮掺杂浓度、位置及空位缺陷对热导率影响并从理论上分析了热导率变化原因.研究表明氮掺杂后石墨烯纳米带热导率急剧下降,氮浓度达到30%时,热导率下降了75.8%;氮掺杂位置从冷浴向热浴移动过程中,热导率先近似的呈线性下降后上升;同时发现单原子三角形氮掺杂结构比多原子平行氮掺杂结构对热传递抑制作用强;空位缺陷的存在降低了石墨烯纳米带热导率,空位缺陷位置从冷浴向热浴移动过程中,热导率先下降后上升,空位缺陷距离冷浴边缘长度相对于整个石墨烯纳米带长度的3/10时,热导率达到最小.石墨烯纳米带热导率降低的原因主要源于结构中声子平均自由程和声子移动速度随着氮掺杂浓度、位置及空位缺陷位置的改变发生了明显变化.这些结果有利于纳米尺度下对石墨烯传热过程进行调控及为新材料的合成应用提供了理论支持.     

n-SiC拉曼散射光谱的温度特性

测量了采用离子注入法得到掺N的n-SiC晶体从100—450 K的拉曼光谱. 研究了SiC一级拉曼谱、电子拉曼散射谱及二级拉曼谱的温度效应. 实验结果表明,大部分SiC一级拉曼峰会随温度升高向低波数方向移动,但声学模红移(峰值位置向低频方向移动)的幅度较光学模小. 重掺杂4H-SiC的纵光学声子等离子体激元耦合(LOPC)模频率随温度升高表现出先蓝移(峰值位置向高频方向移动)后红移的变化趋势,表明LOPC模的温度特性不仅会受到非简谐效应的影响,还与实际已离化杂质浓度有关. 电子拉曼散射峰线宽随温度升高而增 关键词： 碳化硅 温度 纵光学声子等离子体激元耦合模 电子拉曼散射     

一种基于荧光材料的聚合物白光发光二极管

制备了一种基于荧光聚合物共混的单发光层聚合物白光发光二极管.器件结构为铟锡氧化物/苯磺酸掺杂聚乙烯基二氧噻吩/发光层/ 1,3,5-三(N-苯基-2-苯并咪唑-2)苯41/Ba/Al,蓝光材料芴-氟化喹喔啉共聚物(PF-BPFQ5)、绿光材料苯基取代的聚对苯乙炔(P-PPV)和红光材料聚(2-甲氧基-5-(2′-乙基己氧基)-1,4-对苯乙炔)(MEH-PPV)共混为发光层.当PF-BPFQ5,P-PPV,MEH-PPV的质量比例为100∶06∶06时,获得标准的白光,色坐标为（033 关键词： 聚合物发光二极管 白光 共混     

Elastic,vibrational, and thermodynamic properties of Sr_(10)(PO_4)_6F_2 and Ca_(10)(PO_4)_6F_2 from first principles

The electronic, elastic, vibrational, and thermodynamic properties of Sr_(10)(PO_4)_6F_2(Sr-FAP) and Ca_(10)(PO_4)_6F_2(CaFAP) are systematically investigated by the first-principles calculations. The calculated electronic band structure indicates that the Sr-FAP and Ca-FAP are insulator materials with the indirect band gap of 5.273 eV and 5.592 eV, respectively. The elastic constants are obtained by the "stress–strain" method, and elastic modulus are further evaluated and discussed. The vibrational properties, including the phonon dispersion curves, the phonon density of states, the Born effective charge, and associated longitudinal optical and transverse optical(LO–TO) splitting of optical modes, as well as the phonon frequencies at zone-center are obtained within the linear-response approach. Substitution of Ca by Sr causes phonon frequencies to shift to lower values as expected due to the mass effect. Additionally, some phonon-related thermodynamic properties, such as Helmholtz free energy F, internal energy E, entropy S, and specific heat C_V of Sr-FAP and Ca-FAP are predicted with the harmonic approximation. The present calculated results of two apatites are consistent with the reported experimental and theoretical results.     

Phonon dispersion and Raman spectra of wurtzite InAs under pressure

The authors have systematically studied the vibrational properties of wurtzite InAs at high pressure within the Density Functional Theory scheme. It is found that pressure significantly affects the phonon dispersion curves and Raman spectra. We observed an indication of phase transition for WZ-InAs at about 10 GPa. The elastic constants calculation show mechanical stability for WZ-InAs. The calculated values of structural parameters are in good agreement with available data. There is a quadratic increase in optical modes with pressure while the LO–TO splitting and effective charge decrease linearly with pressure.     

电场条件下氧化锌结晶特性及极化产物的拉曼光谱分析

开展高压电场调控纳米材料结构形貌和性能研究在功能材料领域具有重要的理论和实际意义.本文在高压电场条件下合成了氧化锌纳米粉体,并对粉末试片进行了后期电场极化处理,研究了电场对氧化锌的结构形貌、点缺陷、拉曼光谱的影响.以X射线衍射仪(XRD)、扫描电镜(SEM)和拉曼光谱仪对产物的结构形貌、拉曼位移、缺陷分布等进行了表征.结果表明,高压电场条件下氧化锌的完全晶化时间和温度比未施加电场时明显延长和升高,直流电场能够显著促进前驱物中氧化锌的形核,并降低晶化速度.不同电场强度下氧化锌具有不同的显微形貌.纳米氧化锌粉末试片在直流电场中极化后,其阴极面和阳极面的拉曼光谱表现出明显的差异.有明显漏电电流的情况下,阳极面在1050 cm~(–1)处的二级光学声子模A_1(LO)的强度显著提高,且拉曼强度I_1=438 cm~(–1)和I_2=1050 cm~(–1)的比值与极化电场的场强呈线性关系.当调转试片正反面进行二次极化时,原来在阳极面尖锐的1050 cm~(–1)峰经过阴极极化而消失.阳极面1050 cm~(–1)拉曼峰的锐化与氧化锌晶粒内的缺陷重新分布和双肖脱基势垒有关.     

Localized vibrational,edges and breathing modes of graphene nanoribbons with topological line defects

Peculiar vibrational modes of graphene nanoribbons (GNRs) with topological line defects were presented. We find that phonon dispersion relations of the topological defective GNRs are more similar to those of perfect armchair-edge GNR than to zigzag-edge GNR in spite of their zigzag edge. All vibrational modes at Γ point are assigned in detail by analyzing their eigenvectors and are presented by video. Three types of characteristic vibrational modes, namely, localized vibrational modes in defect sites, edges, and breathing modes, are observed. Five localized vibrational modes near the defect sites are found to be robust against the width of the topological line-defective GNR. The Raman D’ band just originates from one localized mode, 1622 cm^-1. The vibrational mode is sensitive to symmetry. The edge modes are related with structural symmetry but not with widths. Two edge modes are asymmetrical and only one is symmetrical. The breathing modes are inversely proportional to the width for wide-defect GNRs, and inversely proportional to the square root of the width for narrow-defect GNRs. The breathing mode frequencies of defective GNRs are slightly higher than those of perfect GNRs. These vibrational modes may be useful in the manipulation of thermal conductance and implementation of single phonon storage.     

Phonons in Ge/Si superlattices with Ge quantum dots

Ge/Si superlattices containing Ge quantum dots were prepared by molecular beam epitaxy and studied by resonant Raman scattering. It is shown that these structures possess vibrational properties of both two-and zero-dimensional objects. The folded acoustic phonons observed in the low-frequency region of the spectrum (up to 15th order) are typical for planar superlattices. The acoustic phonon lines overlap with a broad emission continuum that is due to the violation of the wave-vector conservation law by the quantum dots. An analysis of the Ge and Ge-Si optical phonons indicates that the Ge quantum dots are pseudoamorphous and that mixing of the Ge and Si atoms is insignificant. The longitudinal optical phonons undergo a low-frequency shift upon increasing laser excitation energy (2.54–2.71 eV) because of the confinement effect in small-sized quantum dots, which dominate resonant Raman scattering.     

Micro-Raman spectroscopic investigation of NiSi films formed on BF<Subscript>2</Subscript><Superscript>+</Superscript>-, B<Superscript>+</Superscript>- and non-implanted (100)Si substrates

The micro-Raman spectroscopic technique was used to investigate vibrational properties of NiSi thin films formed on three different (100)Si substrates: non-implanted, 20 keV BF₂⁺-implanted, and 20 keV B⁺-implanted. Raman measurements were also performed on NiSi powder to identify various phonon modes associated with different selection rules of group theory. It was found that the Raman peaks for NiSi thin films formed on the BF₂⁺-implanted substrate were broader and shifted to lower frequencies compared to those for films formed on the other substrates. The broadening of the Raman peaks for these films, which also exhibit much improved thermal stability, is attributed to the small grains that probably result from the segregation of fluorine to grain boundaries and interfaces. It is further proposed that grain boundary segregation influences the stress in the silicide film, resulting in shifts in phonon peak positions. PACS 78.30.Am; 74.25.Kc; 68.35.Dv; 68.55.Ln; 66.30.Jt