基底对硅纳米线热导率影响的分子动力学模拟

采用非平衡态分子动力学模拟的方法研究了硅纳米线平放在基底上的轴向热导率,结果表明基底的存在降低了纳米线的热导率,且随着温度的升高,热导率逐渐降低.通过改变纳米线与基底之间的范德华作用力强度,研究了基底约束对硅纳米线热导率的影响,结果表明,随着作用力强度的增加,纳米线热导率逐渐减小.模拟结果还显示,基底维数的降低能够进一...     

银纳米线表面增强拉曼散射的偏振依赖性研究

近年来,一系列新型低维金属纳米材料相继涌现,展现出优异的性能。这些材料与表面增强拉曼散射(SERS)技术相结合,显示出巨大的应用潜力。形貌与取向调控是低维金属纳米材料SERS应用的重要策略。主要采用多元醇还原法制备了高质量、各向异性的银纳米线结构,进一步以罗丹明6G分子作为探针,来研究入射光偏振方向对银纳米线拉曼信号的影响。结果表明,由于纳米线具有各向异性,所以当入射光方向与纳米线长轴近乎垂直时,获得的SERS信号最强。反之,当入射光方向与纳米线长轴成0°夹角时,得到的SERS信号最弱。通过对基于各向异性基底SERS光谱的偏振依赖性研究,有利于更深入地理解SERS机理,同时也有利于人们在不利用任何外部装置的情况下更好的调控SERS强度。     

硅纳米线晶格热导率的理论分析

考虑空间尺度对声子群速度的影响,采用Callaway热导率模型计算了单晶硅纳米线的晶格热导率,讨论了三声子Umklapp过程、电子-声子散射、缺陷-声子散射以及边界-声子散射对热导率的影响.结果表明,纳米线的热导率比体材料小一个数量级,与不考虑受限声子群速度的结果相比,和实验符合得更好.另外,边界散射使得高温区的热导率体现出与温度几乎无关的特性.     

金属双层膜中量子输运的表面和界面散射效应

运用格林函数的解析方法研究金属双层膜的电子输运.考虑了量子尺寸效应和来自杂质、粗糙表面和粗糙界面三方面的散射,计算单粒子格林函数和平行电导率,得到了金属双层膜的电导公式.计算结果表明,在薄膜极限和表面及界面散射的最低阶近似下,系统总电导率等于各子能级通道的电导率之和,而各子能级通道中杂质、表面和界面产生的散射率是可相加的. 关键词：     

膜结构对金纳米线阵列表面增强拉曼散射的影响

金纳米线阵列作为表面增强拉曼散射的基底能够产生有效的增强效应,金纳米线阵列通过金线之间的电场耦合产生增强的拉曼信号。在实验中,制备出金纳米线阵列与金纳米刷,两种样品结构不同,金纳米刷的一面带有金膜。用巯基吡啶作为探针分子,金纳米刷的SERS实验显示出很好的增强效应,增强因子为106,不同位点的SERS谱具有区域不均一的特征。而相同实验条件下的金纳米线阵列的增强因子只有102。光学吸收谱表明这两种结构均发生了共振吸收增强电场,对其结构的分析表明,这两种结构具有不同的电场局域化分布,同时金纳米刷中金线上端强烈的电场耦合,这是其具有更好的增强效用的原因。同时,4-MP的表面增强拉曼谱的变化特征体现了化学增强效应的影响。     

纳米孔模板浸润法制备聚乙烯纳米线阵列的热导率的实验研究

采用纳米孔模板润湿技术制备了直径为200 nm的低密度聚乙烯(LDPE)纳米线阵列, 并利用纳秒激光闪光法测量了20—80℃时LDPE纳米线阵列的热导率. 测量得到室温时LDPE纳米线阵列的热导率为2.2 W/mK, 大约比其体材料的热导率高1个数量级, 并且纳米线阵列的热导率随温度的升高略有增加. 忽略纳米线之间的声子散射, 估算得到室温下单根LDPE纳米线的热导率高于5 W/mK. 本文制备LDPE纳米线热导率的提高源自其分子链定向度增加导致的低维导热效应的增强, 纳米线的分子链定向度受工艺过程中流体剪切、振动、分子链迁移运动、 纳米孔约束等几种因素的综合影响.     

金属中表面和界面散射的量子力学处理

通过建立量子力学散射模型，运用格林函数的解析方法，分别研究电子在两种金属模型中的传播机制，并相应得到电子在粗糙界面处的透射系数、镜面反射系数及在粗糙表面处的镜面反射系数．     

多层金属圆柱线中量子输运的表面和界面散射效应

考虑了量子尺寸效应以及来自杂质、粗糙表面和粗糙界面三方面的散射,运用量子统计的格林函数方法和久保公式,计算多层金属圆柱线中的各种散射电导率.计算结果表明,在杂质、表面和界面的弱散射极限下,系统总电导率等于各个子能级通道的电导率之和,而各子能级通道中杂质、表面和界面产生的散射率是可相加的. 关键词：     

光学薄膜的分层界面散射模型

提出了一种计算光学介质膜系表面总积分散射(TIS)的理论模型。该模型认为,介质膜系粗糙的膜层界面和表面为微观结构不均匀的微薄过渡区;过渡区可用折射率为不同常量的层数足够多的均匀子层来代替,同时这些均匀子层的折射率变化满足指数函数的分布规律。利用矩阵法对积分散射的表达式进行了推导。对于电子束蒸发方法在K9玻璃上沉积的ZrO2单层膜,分层界面散射模型对积分散射的理论计算值要比非相关表面散射模型的计算值更加符合总积分散射仪的实验测量结果。     

透明激光陶瓷散射损耗分析

为了定量分析激光陶瓷中散射损耗对其透过率的影响,通过建立气孔尺寸分布模型,引入第二相体积比概念,并结合Mie散射、瑞利散射和全散射积分等理论,讨论了激光陶瓷中气孔、晶界第二相和表面粗糙度等引起的散射损耗对激光陶瓷透光性能的影响。研究结果表明：气孔率的大小将明显影响陶瓷透过率,且气孔尺寸分布决定了透过率包络的变化趋势;晶界和表面散射对透过率的影响主要集中在短波长处;在气孔率较低情况下,晶界第二相的存在是导致短波长处透过率急剧降低的主要因素。     

Different effects of grain boundary scattering on chargeand heat transport in polycrystalline platinum and goldnanofilms

The in-plane electrical and thermal conductivities of several polycrystalline platinum and gold nanofilms with different thicknesses are measured in a temperature range between the boiling point of liquid nitrogen (77K) and room temperature by using the direct current heating method. The result shows that both the electrical and thermal conductivities of the nanofilms reduce greatly compared with their corresponding bulk values. However, the electrical conductivity drop is considerably greater than the thermal conductivity drop, which indicates that the influence of the internal grain boundary on heat transport is different from that of charge transport, hence leading to the violation of the Wiedemann--Franz law. We build an electron relaxation model based on Matthiessen's rule to analyse the thermal conductivity and employ the Mayadas & Shatzkes theory to analyse the electrical conductivity. Moreover, a modified Wiedemann--Franz law is provided in this paper, the obtained results from which are in good agreement with the experimental data.     

Thermal conductivity of dielectric nanowires with different cross-section shapes

Non-equilibrium molecular dynamics simulations have been performed to investigate the effect of the cross-section shape on the thermal conductivity of argon nanowires. Some typical cross-section shapes, such as triangle, square, pentagon, hexagon and circle, are carefully explored. The simulation results show that with the same cross-sectional area of the regular polygons, the thermal conductivities decrease with the reduction of the sides of the polygons, and the thermal conductivity of the circular nanowire is larger than those of the other polygonal ones. Phonon gas kinetic theory is used to analyse the phonon transport in nanowires, and the concept of equivalent diameter is proposed to illustrate the characteristic dimension of the none-circular cross-section.     

包含倾斜晶界的双晶ZnO的热输运行为

用嵌入位错线法和重合位置点阵法构建含有小角度和大角度倾斜角的双晶氧化锌纳米结构.用非平衡分子动力学方法模拟双晶氧化锌在不同倾斜角度下的晶界能、卡皮查热阻,并研究了样本长度和温度对卡皮查热阻和热导率的影响.模拟结果表明,晶界能在小角度区域随倾斜角线性增加,而在大角度区域达到稳定,与卡皮查热阻的变化趋势一致.热导率随样本长度的增加而增加,卡皮查热阻表现出相反的趋势.然而随着温度的增加,热导率和卡皮查热阻都减小.通过比较含5.45°和38.94°晶界样本的声子态密度,发现声子光学支对热传导的影响不大,主要由声子声学支贡献,大角度晶界对声子散射作用更强,声学支波峰向低频率移动.     

Significant decrease in interfacial energy of grain boundary through serrated grain boundary transition

The mechanism of serrated grain boundary formation and its effect on liquation behaviour have been studied in a wrought nickel-based superalloy – Alloy 263. It was newly discovered that grain boundaries are considerably serrated in the absence of γ?′-phase or M₂₃C₆ at the grain boundaries. An electron energy-loss spectroscopy study suggests that serration is triggered by the discontinuous segregation of C and Cr atoms at grain boundaries for the purpose of relieving the excessive elastic strain energy. The grain boundaries serrate to have specific segments approaching one {111} low-index plane at a boundary so that the interfacial free energy of the grain boundary can be decreased, which may be responsible for the driving force of the serration. The serrated grain boundaries effectively suppress grain coarsening and are highly resistant to liquation due to their lower wettability resulting from a lower interfacial energy of the grain boundary.     

Simulation of grain boundary effect on characteristics of ZnO thin film transistor by considering the location and orientation of grain boundary

The grain boundaries (GBs) have a strong effect on the electric properties of ZnO thin film transistors (TFTs). A novel grain boundary model was developed to analyse the effect. The model was characterized with different angles between the orientation of the grain boundary and the channel direction. The potential barriers formed by the grain boundaries increase with the increase of the grain boundary angle, so the degradation of the transistor characteristics increases. When a grain boundary is close to the drain edge, the potential barrier height reduces, so the electric properties were improved.     

Grain boundary interdiffusion in the case of concentration-dependent grain boundary diffusion coefficient

The grain boundary diffusion in a binary system which exhibits a grain boundary phase transition is considered in the framework of Fisher's model. The kinetic law of the growth of the grain boundary phase and the distribution of the diffusant near the grain boundary are calculated. The method of determining of the concentration dependence of the grain boundary diffusion coefficient from the experimentally measured penetration profiles of the diffusant along the grain boundaries is suggested. The experimental results on Zn diffusion in Fe(Si) bicrystals, Ni diffusion in Cu bicrystals and grain boundary grooving in Al in the presence of liquid In are discussed in light of the suggested model.     

The effects of strain and surface roughness scattering on the quasi-ballistic characteristics of a Ge nanowire p-channel field-effect transistor

The effects of strain and surface roughness scattering on the quasi-ballistic hole transport in a strained gate-all-around germanium nanowire p-channel field-effect transistor （pFET） are investigated in this work. The valence subbands are shifted up and warped more parabolically by the influence of HfO2 due to the lattice mismatch. However, the boundary force only shifts the subbands downwards and has little effect on the reshaping of bands. Strain induced by HfO2 increases both the hole mobility and ON-current （/ON）, but has little effect on the hole mobility. The/ON is degraded by the surface roughness scattering in both strained and unstrained devices.     

Plasmon‐enhanced Raman scattering of coaxial hybrid nanowires made with light‐emitting polymer and gold

We report on the plasmon‐enhanced Raman scattering of coaxial hybrid nanowires (NWs) made with light emitting poly(3‐methylthiophene) (P3MT) and gold (Au) core or coating. Absorption spectra of coaxial hybrid NWs showed the absorption peaks because of localized surface plasmon (SP) excitation at ~ 567 and ~ 610 nm, in addition to the π–π* transition peaks of P3MT. Raman spectra of a single strand of coaxial hybrid NW and plain P3MT NW was obtained by using three different wavelengths of laser excitation of 514, 633, and 785 nm. We found that Raman intensities of hybrid coaxial NWs were enhanced by 4 to 15 times over those of plain P3MT NWs with the Raman excitation wavelengths close to the observed SP energies of coaxial NWs. We attributed the observed enhancement of the Raman signal to the resonance of the incident laser with the matching SP energies, rather than the possible doping level change, in hybrid coaxial NWs. Copyright © 2012 John Wiley & Sons, Ltd.     

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.