动力学晶格蒙特卡洛方法模拟Cu薄膜生长

利用动力学晶格蒙特卡洛方法模拟了Cu薄膜在Cu(100)面上的三维生长过程。模型中考虑了四个动力学过程:原子沉积、增原子迁移、双原子迁移和台阶边缘原子迁移,各动力学过程发生的概率由多体势函数确定。讨论了基底温度、沉积速率及原子覆盖率对Cu原子迁移、成核和表面岛生长等微观生长机制的影响;获得了Cu薄膜的表面形貌图并计算了表面粗糙度。模拟结果表明,随基底温度升高或沉积速率下降,岛的平均尺寸增大,数目减少,形状更加规则。低温时,Cu薄膜表现为分形的离散生长,高温时,Cu原子迁移能力增强形成密集的岛。Cu薄膜表面粗糙度随着基底温度的升高而迅速减小;当基底温度低于某一临界温度时,表面粗糙度随原子覆盖率或沉积速率的增大而增大;当基底温度超过临界温度时,表面粗糙度随原子覆盖率或沉积速率的变化很小,基本趋于稳定。     

六方晶格基底上薄膜生长的Monte Carlo模拟研究

利用Monte Carlo（MC）方法,模拟研究了六方晶格基底上薄膜生长的初始阶段岛的形貌和岛的尺寸与薄膜覆盖度以及入射粒子沉积速率之间的关系. 结果表明在基底温度为300K时,岛的形貌主要表现为分形生长,随着薄膜覆盖度的增加,岛的分形枝簇变大,岛的数目不断减少. 在同样的温度下,随着入射粒子沉积速率的增大,薄膜表面的形貌逐步由少数聚集型岛核分布状态向众多各自独立的离散型岛核分布状态过渡. 进一步研究得出,薄膜覆盖度和入射粒子沉积速率对粒子扩散能力的影响最终导致岛的形貌发生了改变.     

基于原子运动模型的类金刚石薄膜生长机理研究

利用分子动力学模拟方法，从原子尺度上研究了类金刚石(DLC)薄膜生长过程. 按照运动特点把入射原子在表面的行为分为表面冷冻、迁移、注入和反弹等四种，并由此提出原子运动模型. 入射原子的表面行为对DLC薄膜的微观结构以及生长方式有重要影响. 其中原子水平迁移是薄膜热弛豫的主要途径，入射原子的注入和迁移行为相互竞争，决定了薄膜生长的模式和最终结构. 利用统计分析手段给出了入射能量对原子表面行为进而对薄膜结构的影响，加深了对DLC薄膜生长机理的认识.     

Si(001)基片上反应射频磁控溅射ZnO薄膜的两步生长方法

利用反应射频磁控溅射技术，采用两步生长方法制备了ZnO薄膜，探讨了基片刻蚀时间和低温过渡层沉积时间对ZnO薄膜生长行为的影响.研究结果表明，低温ZnO过渡层的沉积时间所导致的薄膜表面形貌的变化与过渡层在Si(001)表面的覆盖度有关.当低温过渡层尚未完全覆盖基片表面时，ZnO薄膜的表面岛尺度较小、表面粗糙度较大，薄膜应力较大；当低温过渡层完全覆盖Si(001)基片后，ZnO薄膜的表面岛尺度较大、表面粗糙度较小，薄膜应力较小.基片刻蚀时间对薄膜表面形貌的影响与低温过渡层的成核密度有关.随着刻蚀时间的增加，ZnO薄膜的表面粗糙度逐渐下降，表面形貌自仿射结构的关联长度逐渐减小. 关键词： ZnO薄膜 反应射频磁控溅射 两步生长 形貌分析     

MgO（001）表面上沉积MgO薄膜过程的分子动力学模拟

采用分子动力学方法模拟了MgO分子连续沉积于MgO（001）表面上的薄膜生长过程,分析了衬底温度和分子入射能对MgO分子在衬底表面上的扩散能力以及对衬底表面覆盖率的影响.模拟结果表明,随着衬底温度的升高,在衬底表面上沉积的MgO分子扩散能力增强,MgO薄膜层中空位缺陷变少.低温下,分子入射能的增大有助于提高衬底表面覆盖率;高温下,表面覆盖率随入射能增大到3.0 eV时达到最大值,入射能继续增大,表面覆盖率减小. 关键词： MgO薄膜生长 分子动力学 计算机模拟 表面扩散     

Al(001)表面上沉积Ti薄膜的分子动力学模拟

采用分子动力学模拟方法,研究了Ti原子连续沉积于Al(001)表面上的薄膜生长过程,分析了入射能量为0.1、5 eV和衬底温度为300、700 K时的界面结合及微观结构.模拟结果表明,增加入射能量和衬底温度,使Ti薄膜的表面越光滑;通过径向分布函数和键对分析技术对薄膜微观结构进行分析,发现衬底温度时薄膜微观结构影响较大,温度300 K及以下时,Ti薄膜主要是FCC结构,随着温度升高,FCC结构成分减少,无序结构成分增加,而入射能量则对薄膜微观结构没有明显影响.     

入射能量对Au/Au(111)薄膜生长影响的分子动力学模拟

利用分子动力学模拟了Au原子在Au(111)表面低能沉积的动力学过程.采用嵌入原子方法的原子间相互作用势,通过对沉积层原子结构的分析和薄膜表面粗糙度、层覆盖率的计算,研究了沉积粒子能量对薄膜质量的影响及其机制.结果表明:当入射能量Ein25 eV时,沉积层和基体表层均呈现规则的单晶面心立方(111)表面的排列,沉积原子仅注入到基体最表面两层,随着入射能量的增加,薄膜表面粗糙度降低,薄膜越趋于层状生长,入射能量的增加有利于薄膜的成核和致密化;当Ein 25 eV时,沉积层表面原子结构出现了较为明显的晶界,沉积原子注入到基体表面第三层及以下,随着入射能量的增加,薄膜表面粗糙度增加,沉积层和基体表层原子排列越不规则,载能沉积会降低基体内部的稳定性,导致基体和薄膜内部缺陷的产生,降低薄膜质量.此外,当基体内部某层沉积原子数约等于该层总原子数的一半时,沉积原子将能穿过该层进入到基体内部更深层.     

非均匀基底上三维薄膜生长的模拟研究

考虑原子在基底表面的扩散、沿岛周界的扩散和不同层间的扩散以及非均匀基底上表面吸附能分布的各向异性，建立起非均匀基底表面上原子扩散和三维薄膜生长的动力学蒙特卡罗模型.模拟得到在不同生长条件下出现的层状生长、岛状生长和混合生长三种生长模式和相应的多层薄膜生长形貌图.通过统计三维薄膜中原子在各层的分布，计算薄膜的表面粗糙度，得到薄膜生长模式与生长条件之间的关系. 关键词： 薄膜生长 非均匀基底 动力学蒙特卡罗模拟     

基底显微结构对薄膜生长影响的Monte Carlo模拟研究

利用Monte Carlo方法研究了基底显微结构对薄膜生长的影响. 对不同显微结构基底上薄膜生长的初始阶段岛的形貌和尺寸与薄膜覆盖度和入射粒子沉积速率之间的关系进行了模拟和分析. 模型中考虑了粒子沉积、吸附粒子扩散和蒸发等过程. 结果表明,基底显微结构对薄膜生长具有明显影响. 当沉积温度为300K、沉积速率为0.005ML/s（Monolayer/second,简称ML/s）、覆盖度为0.05ML时,四方基底上薄膜生长呈现凝聚生长. 随着覆盖度增加,岛的尺寸变大,岛的数目减少. 而对于六方基底,当覆盖度从0.05ML变化到0.25ML时,薄膜生长经历了一个从分散生长过渡到分形生长的过程. 无论是四方还是六方基底,随着沉积速率的增加,岛的形貌由少数聚集型岛核分布状态向众多各自独立的离散型岛核分布状态过渡.     

非晶氧化钛薄膜形成过程中钛离子能量对表面结构影响的机理

研究了非晶氧化钛薄膜沉积过程中入射钛离子能量对表面结构形成机理以及薄膜特性的影响.模拟结果表明,通过提高入射钛离子能量,可以有效降低成膜表面粗糙度,从而减小薄膜表面的光学散射损耗.研究发现,当入射离子能量提高后,薄膜生长模式从"岛"状生长过渡到了"层"状生长,且离子入射点附近的平均扩散系数也有显著增加,这有利于形成更加平整的高质量薄膜表面.     

Kinetic Monte Carlo simulation of thin film growth

A three-dimensional kinetic Monte Carlo technique has been developed for simulating growth of thin Cu films. The model involves incident atom attachment, diffusion of the atoms on the growing surface, and detachment of the atoms from the growing surface. The related effect by surface atom diffusion was taken into account. A great improvement was made on calculation of the activation energy for atom diffusion based on a reasonable assumtion of interaction potential between atoms. The surface roughness and the relative density of the films were simulated as the functions of growth substrate temperature and film thickness. The results showed that there exists an optimum growth temperatureT _opt at a given deposition rate. When the substrate temperature approaches toT _opt, the growing surface becomes smoothing and the relative density of the films increases. The surface roughness minimizes and the relative density saturates atT _opt. The surface roughness increases with an increment of substrate, temperature when the temperature is higher thanT _opt.T _opt is a function of the deposition rate and the influence of the deposition rate on the surface roughness depends on the substrate temperatures. The simulation results also showed that the relative density decreases with the increasing of the deposition rate and the average thickness of the film.     

A computer simulation of nucleation and growth of thin films

~~A computer simulation of nucleation and growth of thin films~~     

Non-monotonous dependence of surface roughness on factors influencing energy of adatoms during thin island film growth

Many experimental results show that surface roughness of thin films can increase, decrease, stay constant or pass through the minimum with the change in substrate temperature, energy of arriving atoms or assisted beam (electrons, photons, ions), depending on material and interval of variation of those parameters. The aim of this paper is to explain and analyze this non-monotonous behavior of surface roughness by proposed kinetic model. The model is based on rate equations and includes processes of surface diffusion of adatoms, nucleation, growth and coalescence of islands in the case of thin films growth in Volmer-Weber mode. It is shown by modeling that non-monotonous dependence of surface roughness on the factors influencing energy of adatoms (e.g. temperature, assisted beam irradiation, accelerating voltage) occurs as a result of interplay between diffusion length of adatoms and size of islands, because both parameters depend on energy of adatoms. Variation of island size and diffusion length results in atomic jumps from islands forming rougher or smoother surface. The functions of surface roughness, island size, island density on diffusion length of adatoms and on other parameters are calculated and analyzed in this work.     

Effect of the substrate temperature and deposition rate on the initial growth of thin lithium niobate-tantalate films deposited from a thermal plasma

Thin lithium niobate-tantalate (LiNb_0.5Ta_0.5O₃) films are studied at the initial stage of deposition from a thermal plasma. The effect of two deposition parameters (the substrate temperature and the deposition rate) on the film morphology, the film crystallinity, and the density of nuclei growing on a (0001) sapphire substrate are investigated. It is shown that the crystalline structure and roughness of a film are determined, for the most part, in the initial growth stage and therefore depend directly on both parameters. At the optimum temperatures and growth rates for obtaining good characteristics of (0006) texture, crystallinity, and surface roughness of the films, the film nuclei on the substrate have a high density and good epitaxial orientation to it. If the growth conditions are not optimum, the islands are either amorphous or have a low density on the substrate surface. The nucleation activation energy is observed to decrease as the deposition rate increases, which supports the assumption that the species that are active in film deposition are “hot” clusters forming in an oxygen-argon plasma in the immediate vicinity of the substrate.     

Revision of single atom local density and capture number varying with coverage in uniform depletion approximation and its effect on coalescence and number of stable clusters

In vapour deposition,single atoms (adatoms) on the substrate surface are the main source of growth.The change in its density plays a decisive role in the growth of thin films and quantum size islands.In the nucleation and cluster coalescence stages of vapour deposition,the growth of stable clusters occurs on the substrate surface covered by stable clusters.Nucleation occurs in the non-covered part,while the total area covered by stable clusters on the substrate surface will gradually increase.Carefully taking into account the coverage effect,a revised single atom density rate equation is given for the famous and widely used thin-film rate equation theory,but the work of solving the revised equation has not been done.In this paper,we solve the equation and obtain the single-atom density and capture number by using a uniform depletion approximation.We determine that the single atom density is much lower than that evaluated from the single atom density rate equation in the traditional rate equation theory when the stable cluster coverage fraction is large,and it goes down very fast with an increase in the coverage fraction.The revised equation gives a higher value for the ’average’ capture number than the present equation.It also increases with increasing coverage.That makes the preparation of single crystalline thin film materials difficult and the size control of quantum size islands complicated.We also discuss the effect of the revision on coalescence and the number of stable clusters in vapour deposition.     

Effect of Incident Intensity on Films Growth in Pulsed Laser Deposition

Incident intensity, defined by the amount of particles deposited per pulse, is an important parameter in the film growth process of pulsed laser deposition （PLD）. Different from previous models, we investigate the irreversible and reversible growth processes by using a kinetic Monte Carlo method and find that island density and film morphology strongly depend on pulse intensity. At higher pulse intensities, lots of adatoms instantaneously diffuse on the substrate surface, and then nucleation easily occurs between the moving adatoms resulting in more smaller-size islands. In contrast, at the lower pulse intensities, nucleation event occurs preferentially between the single adatom and existing islands rather than forming new islands, and therefore the average island size becomes larger in this case. Additionally, our results show that substrate temperature plays an important role in film growth. In particular, it can determine the films shape and weaken the effect of pulse intensity on film growth at the lower temperatures by controlling the mobility rate of atoms. Our results can match the related theoretical and experimental results.     

液滴外延下生长参数对InAs纳米结构形貌的影响

利用液滴外延法在GaAs(001)衬底表面制备InAs量子点，通过控制变量分别研究沉积速率、沉积量对In液滴在GaAs表面生长过程中的影响.使用原子力显微镜(Atomic Force Microscope, AFM)表征InAs纳米结构形貌，得出结论：(1)沉积速率主要通过影响In液滴成核率来控制液滴的密度，即随着沉积速率的增大，In原子在衬底表面的成核率增加，InAs量子点密度增加，实验符合生长动力学经典成核理论.(2)沉积量的改变主要影响液滴的熟化过程，即随着沉积量的增大，可参与生长的活跃的In原子增加，促进了液滴熟化，使得扩散坍塌的原子数量增加，导致在InAs纳米结构中出现多量子点现象.     

Self-organization of bimetallic PdAu nanoparticles on SiO<Subscript>2</Subscript> surface

Bimetallic PdAu nanoparticles on SiO₂ substrate were produced by a sequential room-temperature sputtering deposition method. By the atomic force microscopy technique we studied the nanoparticles self-organization mechanisms in various conditions. First, Pd nucleation and growth proceeds at the substrate defects and the Pd nanoparticles density increase rapidly. During the second sputtering deposition, Au atoms adsorb on the SiO₂ and diffuse toward Pd nanoparticles without forming new nuclei. The Au atoms are trapped by the preformed Pd nanoparticles, forming PdAu bimetallic nanoparticles which size increases. Furthermore, fixing the amount of deposited Pd and increasing the amount of deposited Au, we analyzed the evolution of the PdAu film surface morphology: we observe that the PdAu grows initially as three-dimensional islands; then the PdAu film morphology evolves from compact three-dimensional islands to partially coalesced worm-like structures, followed by a percolation morphology and finally to a continuous and rough film. The application of the interrupted coalescence model allowed us to evaluate the critical mean island diameter R _c ≈ 2.8 nm for the partial coalescence process. The application of the dynamic scaling theory of growing interfaces allowed us to evaluate the dynamic growth exponent β = 0.21 ± 0.01 from the evolution of the film surface roughness. Finally, fixing the amount of deposited Pd and Au we studied the self-organization mechanism of the PdAu nanoparticles induced by thermal processes performed in the 973–1173 K temperature range. The observed kinetic growth mechanism is consistent with a surface diffusion-limited ripening of the nanoparticles with a temperature-dependent growth exponent. The dependence of the growth exponent on the temperature is supposed to be linked to the variation with the temperature of the characteristics of the PdAu alloy. The activation energy for the surface diffusion process was evaluated in 0.54 ± 0.03 eV.     

Scaling regimes for second layer nucleation

Nucleation on top of two-dimensional islands with step edge barriers is investigated using scaling arguments. The nucleation rate is expressed in terms of three basic time scales: the time interval between deposition events, the residence time of atoms on the island, and the encounter time required for atoms forming a stable nucleus to meet. Application to the problem of second layer nucleation on growing first layer islands yields a sequence of scaling regimes with different scaling exponents relating the critical island size, at which nucleation takes place, to the diffusion and deposition rates. Second layer nucleation is fluctuation-dominated, in the sense that the typical number of atoms on the island is small compared to , when the first layer island density exponent satisfies . The upper critical nucleus size, above which the conventional mean field theory of second layer nucleation is valid, increases with decreasing dimensionality. In the related case of nucleation on top of multilayer mounds fluctuation-dominated and mean field like regimes coexist for arbitrary values of the critical nucleus size . Received 4 September 2000