掺杂单晶硅纳米薄膜杨氏模量的多尺度理论模型

硅纳米材料物理性能的研究对其在半导体技术中的应用是十分重要的. 而掺杂有利于改善硅纳米材料的物理特性, 提高应用价值, 所以本文基于半连续体模型运用Keating形变势, 通过模型计算, 研究了不同位置及不同掺杂浓度的单晶硅纳米薄膜[100]方向的杨氏模量, 分析了掺杂浓度及掺杂位置不同时硅膜杨氏模量与膜厚关系, 结果表明, 与纯硅膜杨氏模量相比, 不同位置的掺杂对硅膜杨氏模量的影响并不明显, 不同浓度的掺杂对硅膜杨氏模量的影响较小. 而随着硅膜厚度的不断增加, 掺杂硅膜杨氏模量与纯硅膜杨氏模量的变化趋势一致, 特别是较小尺寸时的硅膜杨氏模量变化较大. 说明影响硅膜杨氏模量的主要因素是硅膜厚度. 该计算结果对研究硅纳米材料的其他力学特性有一定的参考价值, 也为进一步研究掺杂对纳米硅材料力学性能的影响提供一种全新思路.     

聚酰亚胺/铜纳米颗粒复合物的分子动力学模拟研究

通过分子动力学模拟对聚酰亚胺/铜纳米颗粒复合物的形态结构、 热力学性质、力学特性进行计算, 分析其随模拟温度和纳米颗粒尺寸的变化规律. 模拟结果表明, 聚酰亚胺/铜纳米颗粒复合物为各向同性的无定形态结构, 铜纳米颗粒与聚酰亚胺基体之间通过较强的范德华作用结合在一起使结构更加稳定, 铜纳米颗粒表面多个原子层呈现无定形状态, 在铜颗粒和聚酰亚胺基体之间形成界面层, 界面区域随颗粒尺寸和温度的增加分别减小和增加. 聚酰亚胺/铜纳米颗粒复合物的等容热容随着颗粒尺寸增大而明显增高, 随温度变化比聚酰亚胺体系更为缓慢, 在较低温度下较小颗粒尺寸复合物的热容比聚酰亚胺体系更低. 聚酰亚胺/铜纳米颗粒复合物的热压力系数随颗粒尺寸增加而显著增大, 比聚酰亚胺体系的热压力系数更小, 且随温度升高而减小的程度要小得多. 聚酰亚胺/铜纳米颗粒复合物的热力学性质表现出明显的尺度效应, 温度稳定性明显高于聚酰亚胺体系. 聚酰亚胺/铜纳米颗粒复合物的力学特性表现出各向同性材料的弹性常数张量, 具有比聚酰亚胺体系更低的杨氏模量和泊松比, 随温度升高分别减小和增大, 与聚酰亚胺体系随温度的变化趋势相反, 且杨氏模量的温度稳定性显著提高, 同时泊松比随纳米颗粒尺寸增大而减小, 具有明显的尺度效应. 加入铜纳米颗粒形成复合物可获得与聚酰亚胺体系显著不同的力学新特性. 关键词： 分子动力学模拟 聚合物纳米复合物 聚酰亚胺 纳米颗粒     

聚乙烯/银纳米颗粒复合物的分子动力学模拟研究

通过分子动力学模拟对聚乙烯/银纳米颗粒复合物的结构、极化率和红外光谱、热力学性质、力学特性进行计算, 分析其随模拟温度和银颗粒尺寸的变化规律. 模拟结果表明: 聚乙烯/银纳米颗粒复合物为各向同性的无定形结构, 温度升高可提高银纳米颗粒的分散均匀性; 银纳米颗粒表面多个原子层呈现无定形状态, 并在银颗粒和聚乙烯基体的界面形成电极化层, 界面区域随颗粒尺寸和温度的增加分别减小和增加; 与聚乙烯体系相比, 聚乙烯/银纳米颗粒复合物的极化率高很多, 且随温度的升高和银颗粒尺寸的减小而增大; 银颗粒尺寸直接影响界面电偶极矩的强度和振动频率, 红外光谱峰强度和峰位随颗粒尺寸发生变化; 聚乙烯/银纳米颗粒复合物具有比聚乙烯体系更高的等容热容和与聚乙烯体系相反的负值热压力系数, 热容随颗粒尺寸的变化较小, 但随温度的升高而明显减小, 具有显著的温度效应; 热压力系数随温度的变化较小, 但随颗粒尺寸的增加而减小, 具有明显的尺度效应, 温度稳定性更好; 聚乙烯/银纳米颗粒复合物的力学特性表现出各向同性材料的弹性常数张量, 具有比聚乙烯体系更高的杨氏模量和泊松比, 并且都随温度的升高和银颗粒尺寸的增大而减小, 加入银纳米颗粒可有效改善聚乙烯的力学性质. 关键词： 分子动力学模拟 聚合物纳米复合物 纳米颗粒     

硅纳米薄膜中声子弹道扩散导热的蒙特卡罗模拟

通过建立声子散射概率函数描述声子在输运过程中的散射,提出了一种模拟声子弹道扩散导热的蒙特卡罗方法,并将其应用于硅纳米薄膜中的稳态和瞬态弹道扩散导热过程的研究. 提出的蒙特卡罗方法对边界发射的声子束进行跟踪,根据散射概率函数模拟声子束在传播区域内经历的散射过程,并通过统计声子束的分布得到温度分布. 稳态导热过程的模拟发现,尺寸效应会引起边界温度跳跃,其值随着Knudsen数的增大而增大;计算的硅纳米薄膜的热导率随着厚度的增大而增大,与文献中的实验数据和理论模型相符. 通过瞬态导热过程的模拟得到了纳米薄膜内的温度分布随时间的变化,发现瞬态导热过程中的热波现象与空间尺度相关,材料尺寸越小,弹道输运越强,薄膜中的热波现象也越显著. 关键词： 纳米薄膜 弹道扩散导热 蒙特卡罗模拟 尺寸效应     

纳米尺度金属-氧化物半导体场效应晶体管沟道热噪声模型

随着CMOS工艺的发展,热载流子效应对沟道热噪声的影响随着器件尺寸的降低而增大,传统热噪声模型未能准确表征沟道的热噪声.本文通过解能量平衡方程,得到电子温度表达式,并结合沟道漏电流表达式,建立了沟道热噪声模型.利用建立的电子温度表达式,该热噪声模型考虑了热载流子效应的影响,并且在计算热噪声的过程中考虑了电子温度对迁移率降低的影响以及温度梯度对热噪声的影响.通过分析与计算,结果显示,随着器件尺寸的减小,温度梯度对电子温度产生显著影响,使得热载流子效应的影响增大,热载流子效应对热噪声的增长作用超过了迁移率降低对热噪声的减小作用,最终导致热噪声增大.本文建立的沟道热噪声模型可应用于纳米尺寸金属-氧化物半导体场效应晶体管器件的噪声性能分析及建模.     

纳米体系中发光能隙展宽的研究

采用两种简单的一维模型,通过直接严格求解该模型下薛定鄂方程给出晶场中的限域情况下电子能级结构以及纳米体系中电子的限域能,从而研究体系的发光蓝移现象.基于限域能的计算,讨论了纳米体系的限域能和发光蓝移随尺寸以及势场的变化关系.结果表明：导带底的电子能级随体系的尺寸增大而降低;而价带顶则随粒径的增大而升高,因此,限域能随纳米尺寸的减小迅速增大.同时将计算结果与通常文献中所采用的有效质量计算的结果进行比较,可以看出二者有明显差别,且尺寸越小,其差异越大.因此,限域能随尺寸的变化并不严格满足通过有效质量方法计算出 关键词： 蓝移 能隙 量子限域效应 量子尺寸     

丁二酸-水纳米气溶胶液滴表面张力的分子动力学研究

表面张力在纳米气溶胶颗粒的吸湿生长研究中具有重要意义,然而现有实验方法不能对其准确测量.本文基于分子动力学方法模拟了丁二酸气溶胶颗粒吸湿生长形成稳定液滴的动力学过程,在此基础上,建立模型计算了液滴的表面张力,进而探究了温度、粒径和丁二酸浓度对纳米液滴表面张力的影响机制.结果表明,随着温度从260 K升高到320 K,液滴内分子间作用力的减弱导致了液滴表面张力的减小,且表面张力的减小程度随丁二酸浓度的增大而增大,究其主要原因在于液滴中丁二酸分子的径向分布随温度和丁二酸浓度变化的差异;随着粒径的增大,液滴表面张力先增大后趋于定值,且粒径对表面张力的显著影响区间随着丁二酸浓度的增大而缩短;研究还发现,丁二酸分子的表面活性导致液滴表面张力随着丁二酸浓度的增大而减小,且减小趋势符合对数函数形式,尤其是在粒径小于6.12 nm时,同时,基于Szyszkowski公式对液滴的表面张力进行了拟合.本文研究成果能为气溶胶颗粒的吸湿生长和相关动力学过程预测理论及模型的改进提供参数依据.     

掺杂浓度对硅锥阴极特性的影响

基于漂移扩散模型和量子理论中的WKB方法,用数值模拟方法分析了材料掺杂浓度对硅锥阴极场致发射特性及工作状态的影响,结果表明,硅锥阴极单纯的场致发射IemitE特性受硅材料掺杂浓度的影响很小.但低掺杂硅锥阴极顶端的电位随发射电流增大而明显上升.锥体上电位变化可以等效为一个与锥体形状与掺杂相关的串联电阻的作用,这一电阻对单尖发射电流有负反馈作用.另外,在常规的工作状态下,硅锥阴级的温升并不严重.这些结果可以作为硅锥阴极设计的参考. 关键词： 硅 掺杂 场致发射     

低压下气流对激光沉积纳米硅晶化及尺寸的影响

纳米硅具有明显的光致发光效应和量子尺寸效应,广泛的应用在现代电子工业和太阳能光伏工业中.尺寸影响着纳米硅的实际用途,因此制备尺寸可控的纳米硅晶粒具有很重要的实际意义.本文采用脉冲激光沉积(PLD)技术,在烧蚀点水平方向、距靶2 cm处引入一束流量为5 sccm的氩(Ar)气流,在0.01-0.5 Pa的Ar气压下烧蚀高阻抗单晶硅(Si)靶.在管口正下方1 cm处水平放置衬底来沉积纳米Si薄膜;并用同一装置,在0.08 Pa的Ar气压下分别引入流量为0,2.5,5,7.5,10 sccm的Ar气流沉积纳米Si薄膜.利用原子力显微镜(AFM)、X射线衍射(XRD)、Raman散射对样品表面形貌和微观结构进行分析表征.结果表明:不引入气流时出现纳米Si晶粒的阈值气压是0.1Pa,引入气流后出现纳米Si晶粒的阈值气压为0.05 Pa.晶粒尺寸随着气流流量的增大而减小.     

温度变化环境中Au纳米球光学性质的研究

理论分析了贵金属纳米颗粒介电函数的尺寸及温度修正,考虑环境介质折射率的色散及随温度变化关系,计算了温度变化环境中Au纳米球的光学性质.结果表明,体相和纳米Au金属介电函数实部均随着温度升高而增大,而体相材料和纳米Au介电函数虚部表现出不同的温度特性;对于纳米球的光吸收效率,温度升高,纳米球的吸收峰峰值增大;对10~100nm的Au纳米球吸收效率的温度灵敏度分析表明,Au纳米球的光吸收效率温度灵敏度随粒径增大而减小.     

Influences of surface effects and large deformation on the resonant properties of ultrathin silicon nanocantilevers

The purpose of the present work is to quantify the influences of the discrete nature, the surface effects, and the large deformation on the bending resonant properties of long and ultrathin 〈100〉 silicon nanocantilevers. We accomplish this by using an analytical semi-continuum Keating model within the framework of nonlinear, finite deformation kinematics. The semi-continuum model shows that the elastic behaviors of the silicon nanocantilevers are size-dependent and surface-dependent, which agrees well with the molecular dynamics results. It also indicates that the dominant effect on the fundamental resonant frequency shift of the silicon nanocantilever is adsorption-induced surface stress, followed by the discrete nature and surface reconstruction, whereas surface relaxation has the least effect. In particular, it is found that a large deformation tends to increase the nonlinear fundamental frequency of the silicon nanocantilever, depending not only on its size but also on the surface effects. Finally, the resonant frequency shifts due to the adsorption-induced surface stress predicted by the current model are quantitatively compared with those obtained from the experimental measurement and the other existing approach. It is noticed that the length-to-thickness ratio is the key parameter that correlates the deviations in the resonant frequencies predicted from the current model and the empirical formula.     

Effect of native oxides on the elasticity of a silicon nano-scale beam

Native oxide is usually formed during the fabrication of silicon beams. A model is developed to describe the effect of native oxide on the elastic modulus of the silicon nano-beam based on the semi-continuum method. The model predicts that Young’s modulus of the nano-beam with native oxide increases as the nano-beam thickness decreases while it exhibits opposite behavior without native oxide. Native oxide dominates the beam with its scaling down to several nanometers. Young’s moduli are in the range from 123 GPa to 190 GPa when the thickness is several nanometers, and they approach the bulk value when the thickness is greater than about 500nm.     

单晶硅薄膜面向热导率分子动力学研究

采用非平衡分子动力学方法(NEMD)研究了室温(300 K)下厚度为2～32 nm的单晶硅薄膜的沿膜平面方向的热导率,并使用Debye-Einstein模型对模拟温度进行了量子修正。模拟表明薄膜面向热导率小于相应的大体积值,并随膜厚度减小而减小,具有显著的尺寸效应。在模拟范围内膜面向热导率略大于其法向热导率;与声子气动力论的定性结果一致。晶体的表面弛豫和表面重构现象导致了MD模拟中体系总内能的升高。     

表面共振圆环结构对Si纳米线热传导的调控

利用声子的波动性,在纳米线表面引入共振结构,可以有效阻碍声子输运.为进一步优化共振结构,本文基于平衡态分子动力学(EMD)方法,研究表面共振圆环结构的高度和宽度对Si纳米线热输运性质的影响.结果表明：随着共振圆环高度的增加,Si纳米线的热导率逐渐减小,最大减幅可达61.9%.当高度达到2nm以后,热导率基本不再变化.共振圆环宽度则对热导率的影响较小.声子色散关系中出现的平带,证实了共振圆环引起的声子共振效应;最低共振频率的变化说明了共振圆环中的声子波长决定了共振圆环高度对纳米线热导率的最大影响程度.研究进一步发现,随着共振圆环高度的增加,声学支声子对热导率贡献的比重变小.本文研究结果对高效热电材料和隔热材料的微纳结构设计提供了一种新的思路.     

Mechanical properties of silicon nanobeams with an undercut evaluated by combining the dynamic resonance test and finite element analysis

Mechanical properties of silicon nanobeams are of prime importance in nanoelectromechanical system applications.A numerical experimental method of determining resonant frequencies and Young’s modulus of nanobeams by combining finite element analysis and frequency response tests based on an electrostatic excitation and visual detection by using a laser Doppler vibrometer is presented in this paper.Silicon nanobeam test structures are fabricated from silicon-oninsulator wafers by using a standard lithography and anisotropic wet etching release process,which inevitably generates the undercut of the nanobeam clamping.In conjunction with three-dimensional finite element numerical simulations incorporating the geometric undercut,dynamic resonance tests reveal that the undercut significantly reduces resonant frequencies of nanobeams due to the fact that it effectively increases the nanobeam length by a correct value △L,which is a key parameter that is correlated with deviations in the resonant frequencies predicted from the ideal Euler-Bernoulli beam theory and experimentally measured data.By using a least-square fit expression including △L,we finally extract Young’s modulus from the measured resonance frequency versus effective length dependency and find that Young’s modulus of a silicon nanobeam with 200-nm thickness is close to that of bulk silicon.This result supports that the finite size effect due to the surface effect does not play a role in the mechanical elastic behaviour of silicon nanobeams with thickness larger than 200 nm.     

Mechanical properties of silicon nanobeams with undercut evaluated by combining dynamic resonance test and finite element analysis

Mechanical properties of silicon nanobeams are of prime importance in nanoelectromechanical system applications. A numerical experimental method of determining resonant frequencies and Young's modulus of nanobeams by combining finite element analysis and frequency response tests based on an electrostatic excitation and visual detection by laser Doppler vibrometer is presented in this paper. Silicon nanobeams test structures are fabricated from silicon-on-insulator wafers by using a standard lithography and anisotropic wet etching release process, which inevitably generates the undercut of the nanobeam clamping. In conjunction with three-dimensional finite element numerical simulations incorporating the geometric undercut, dynamic resonance tests reveal that the undercut significantly reduces resonant frequencies of nanobeams due to the fact that it effectively increases the nanobeam length by a correct value Δ L, which is a key parameter that is correlated with deviations in the resonant frequencies predicted from the ideal Euler-Bernoulli beam theory and experimentally measured data. By using a least-square fit expression including Δ L, we finally extract Young's modulus from the measured resonance frequency versus effective length dependency and find that Young's modulus of silicon nanobeam with 200-nm thickness is close to that of bulk silicon. This result supports that the finite size effect due to surface effect does not play a role in mechanical elastic behaviour of silicon nanobeams with the thickness larger than 200 nm.     

Experimental studies on perturbed acoustic resonant spectroscopy by a small rock sample in a cylindrical cavity

A measurement system for acoustic resonant spectroscopy (ARS) is established, and the effects of resonant cavity geometry, inner perturbation samples and environmental temperature on the ARS are investigated. The ARSs of the small samples with various sizes and acoustic properties are measured. The results show that at the normal pressure, the resonant frequency decreases gradually with the increase of liquid temperature in the cylindrical cavity, while the resonant amplitude increases. At certain pressure and temperature, both the resonant frequency and the amplitude decrease greatly when there exist air bubbles inside the cavity fluid. The ARS is apparently affected by the sample porosity and the sample location in the resonant cavity. At the middle of the cavity, the resonant frequencies reach their maximum values for all of the measurement samples. The resonant frequencies of the porous rock samples are smaller than those of the compacted samples if other acoustic parameters are the same. As the sample is moved from the top to the middle of the cavity along its axis, the resonant amplitude increases gradually for the compacted rocks while decreases for the unconsolidated rocks. Furthermore, the resonant amplitude increases firstly and then decreases if the porosity of the rock sample is relatively small. In addition, through the comparisons between the experimental and theoretical results, it is found that the effects of the acoustic parameters and sizes of the samples and the size of the cylindrical cavity on the laboratory results agree well with the theoretical ones qualitatively. These results may provide basic reference for the experiment study of rock acoustic properties in a low frequency using ARS.     

The influence of boron concentrations on structural properties in disorder silicon films

In this work we present a detailed structural of a series of B-doped hydrogenated microcrystalline silicon (μc-Si:H) films deposited by plasma-enhanced chemical vapor deposition (PECVD) and B-doped polycrystalline silicon (poly-Si) films produced by step-by-step laser crystallization process from amorphous silicon. The influence of doping on the structural properties and structural changes during the sequential crystallization processes were monitored by Raman spectroscopy. Unlike μc-Si:H films, that consist of a two-phase mixture of amorphous and ordered Si, partially crystallized sample shows a stratified structure with polycrystalline silicon layer at the top of an amorphous layer. With increasing doping concentration the LO-TO phonon line in poly-Si shift to smaller wave numbers and broadens asymmetrically. The results are discussed in terms of resonant interaction between optical phonons and direct intraband transitions known as a Fano resonance. In μc-Si:H films, on the other hand, the Fano effect is not observed. The increase of doping in μc-Si:H films suppressed the crystalline volume fraction, which leads to an amorphization in the film structure. The structural variation in both μc-Si:H and poly-Si films leads to a change in hydrogen bonding configuration.     

功能化石墨烯改性聚乙烯热力学特性的分子动力学模拟

聚乙烯绝缘材料在我国高压电缆中有着广泛的应用,为了提高其耐热稳定性和力学性能,利用石墨烯对聚乙烯进行掺杂改性,并基于分子动力学模拟的研究方法分别建立了低密度聚乙烯（LDPE）、石墨烯和3种官能团接枝石墨烯掺杂聚乙烯的复合模型。研究表明,相比石墨烯直接掺杂聚乙烯,羧基（-COOH）、氨基(-NH2)和羟基(-OH)接枝石墨烯能够更加有效地提高聚乙烯的玻璃化温度（分别提高了16k、7k、5k）、减弱聚乙烯分子链的移动和降低聚乙烯的热膨胀系数、均方位移(MSD),从而使得聚乙烯复合体系的热学性能得到了有效增强;此外发现石墨烯的掺杂能够提高复合模型的力学模量,其中官能团接枝石墨烯改进效果更明显,室温下弹性模量和剪切模量的提升幅度由不接枝的33.98%、36.18%,提升到了44%和42.89%（羧基功能化体系）。研究结果可为聚乙烯绝缘材料的热老化抑制和力学性能的改善提供有益的参考。