Cu(111)三维表面岛对表面原子扩散影响的分子动力学研究

采用嵌入原子方法的原子间相互作用势，利用分子动力学方法计算了同质外延生长中不同层数的三维Cu(111)表面岛上表面原子扩散激活能，分析了三维表面岛的层数对表面原子交换扩散和跳跃扩散势垒的影响. 研究结果表明，二维Enrilich-Schwoebel(ES)势垒小于三维ES势垒，且三维ES势垒不随表面岛层数的增加而显著变化. 对于侧向表面为(100)的表面岛，表面原子沿〈011〉方向上的扩散行为，随表面岛层数增加而逐渐变化；在表面岛层数达到3层时，扩散路径上的势垒变化趋于稳定，表面原子扩散以下坡扩散为主. 对于侧面取向为(111)的表面岛，当表面岛层数大于3层后，开始呈现上坡扩散的可能. 关键词： 表面原子 扩散 分子动力学模拟     

纳米晶粒生长的动力学蒙特卡罗模型

给出应用于纳米晶粒生长的动力学蒙特卡罗模型,并对模拟方法做了细致的讨论.作为一个应用实例,对薄膜生长做了分类模拟研究.结果显示,改变三维Ehrlich-Schwoebel势垒将导致薄膜生长过程中多层原子岛的结构相变.     

Ge/Pb/Si(111)生长中Ge原子沿团簇边缘扩散的三维Monte-Carlo模拟

用动态Monte-Carlo方法对Ge在单层表面活性剂Pb覆盖的Si(111)表面上沿团簇边缘扩散进行三维模拟.重点讨论Ge原子是否沿团簇边缘扩散,沿边缘扩散时的最大扩散步数及最近邻原子数对三维生长的影响,并计算薄膜表面粗糙度研究三维生长模式.模拟表明Ge沿团簇边缘扩散的行为对薄膜生长模式的影响很大,同时讨论了ES势对三维生长模式的影响.     

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。     

温度对ZnO/Al2O3(0001)界面的吸附、扩散及生长初期模式的影响

构建了一个ZnO沉积在α-Al2O3(0001)表面生长初期的模型,采用基于密度泛函理论的平面波超软赝势法进行了动力学模拟.发现在400,600和800℃的条件下界面原子有不同的扩散能力,因此温度对ZnO/α-Al2O3(0001)表面界面结构以及ZnO薄膜生长初期模式有决定性的影响.在整个ZnO吸附生长过程中,O原子的扩散系数大于Zn原子的扩散系数,O原子的层间扩散对薄膜的均匀生长起着重要作用.进一步从理论计算上证实了ZnO在蓝宝石(0001)上两种生长模式的存在,400℃左右生长模式主要是Zn螺旋扭曲生长,具有Zn六角平面对称特征,且有利于Zn原子位于最外表面.600℃左右呈现为比较规则的层状生长,且有利于O原子位于最外表面.模拟观察到在ZnO薄膜临近Al2O3基片表面处,Zn的空位缺陷明显多于O的空位缺陷.     

薄膜生长中的表面动力学(Ⅱ)

本文较全面地从理论上研究了薄膜生长过程中原子在表面上的各种动力学表现，涉及的内容包括亚单层生长时，原子在表面上的扩散，粘接，成核，以及已经形成的原子岛之间的相互作用，兼并，失稳，退化等一系列过程。在第一部分(即0—6章，刊登在《物理学进展》23卷1期上)介绍了薄膜生长动力学的基础之后，从第7章开始我们侧重研究一个在向同性和各向异性表面都普遍成立的原子岛尺寸大小及密度分布的标度定律；建立了一套研究在各向同性和各向异性表面上二维原子岛退化过程的广义动力学标度理论。基于对层间质量扩散通道的研究，本文提出了两种不同的原子下跃机制，既任意跃迁机制和选择跃迁机制，并做了进一步的实验验证。利用这一新的层间质量扩散机制，我们成功地解释了实验上观测到的三维原子岛的退化规律。更加有趣的是，本文讨论了应力对岛的形状和各种动力学规律的影响。在最后我们还提出了一个利用凝聚能转化来控制二维原子岛生长的方法，其目的是希望能够找到一种人为有效地在表面上制备低维量子结构的方法。     

温度对ZnO/Al2O3(0001)界面的吸附、扩散及生长初期模式的影响

构建了一个ZnO沉积在α-Al₂O₃(0001)表面生长初期的模型，采用基于密度泛函理论的平面波超软赝势法进行了动力学模拟.发现在400，600和800℃的条件下界面原子有不同的扩散能力，因此温度对ZnO/α-Al₂O₃(0001)表面界面结构以及ZnO薄膜生长初期模式有决定性的影响.在整个ZnO吸附生长过程中，O原子的扩散系数大于Zn原子的扩散系数，O原子的层间扩散对薄膜的均匀生长起着重要作用.进一步从理论计算上证实了ZnO在蓝宝石(0001)上两种生长模式的存在，400℃左右生长模式主要是Zn螺旋扭曲生长，具有Zn六角平面对称特征，且有利于Zn原子位于最外表面.600℃左右呈现为比较规则的层状生长，且有利于O原子位于最外表面.模拟观察到在ZnO薄膜临近Al₂O₃基片表面处，Zn的空位缺陷明显多于O的空位缺陷. 关键词： 扩散 薄膜生长 2O₃(0001)')" href="#">α-Al₂O₃(0001) ZnO     

非均一相互作用能对超薄膜生长影响的Monte Carlo模拟研究

利用Monte Carlo (MC)模拟技术研究了非均一的吸附原子与基底相互作用能在一定的生长条件下对超薄膜生长过程的影响.非均一相互作用能是由基底表面原子在垂直和水平方向上实际位置与理想晶格原子位置的偏差所造成.本文用高斯分布来表示这种非均一相互作用能.模拟结果表明:非均一相互作用能对超薄膜的生长过程及薄膜的形貌有显著的影响.这种影响同时受到生长条件的限制,在中等温度时相互作用能的非均一性对岛的个数、平均大小的影响最显著;温度的增加在一定程度上可抵御相互作用能的非均一性对薄膜生长的影响. 关键词： 薄膜生长 Monte Carlo 模拟 相互作用能     

薄膜生长中的表面动力学(Ⅱ)

本文较全面地从理论上研究了薄膜生长过程中原子在表面上的各种动力学表现 ,涉及的内容包括亚单层生长时 ,原子在表面上的扩散 ,粘接 ,成核 ,以及已经形成的原子岛之间的相互作用 ,兼并 ,失稳 ,退化等一系列过程。在第一部分 (即 0～ 6章 ,刊登在《物理学进展》2 3卷 1期上 )介绍了薄膜生长动力学的基础之后 ,从第 7章开始我们侧重研究一个在向同性和各向异性表面都普遍成立的原子岛尺寸大小及密度分布的标度定律 ;建立了一套研究在各向同性和各向异性表面上二维原子岛退化过程的广义动力学标度理论。基于对层间质量扩散通道的研究 ,本文提出了两种不同的原子下跃机制 ,既任意跃迁机制和选择跃迁机制 ,并做了进一步的实验验证。利用这一新的层间质量扩散机制 ,我们成功地解释了实验上观测到的三维原子岛的退化规律。更加有趣的是 ,本文讨论了应力对岛的形状和各种动力学规律的影响。在最后我们还提出了一个利用凝聚能转化来控制二维原子岛生长的方法 ,其目的是希望能够找到一种人为有效地在表面上制备低维量子结构的方法。     

薄膜外延生长的计算机模拟

以Cu膜为例，用Monte-Carlo算法模拟了薄膜生长的随机过程，并提出了更加完善的模型.在合理选择原子间相互作用计算方法的基础上，考虑了原子的吸附、在生长表面的迁移及迁移所引起的近邻原子连带效应、从生长表面的脱附等过程.模拟计算了薄膜的早期成核情况以及表面粗糙度和相对密度.结果表明，随着衬底温度的升高或入射率的降低，沉积在衬底上的原子逐步由离散型分布向聚集状态过渡形成一些岛核，并且逐步由二维岛核向三维岛核过渡.在一定的原子入射率下，存在三个优化温度，成核率最高时的最大成核温度Tn、薄膜的表面粗糙度最低 关键词： Monte-Carlo算法 计算机模拟 薄膜生长     

The nucleation,growth, structure and epitaxy of thin surface films

A review is given of the evidence available on the mechanism of growth and the structure of thin deposited films. The main attention is devoted to the growth of metals onto single crystal substrates, particularly those formed by the evaporation technique. Some consideration of other types of deposit is also given, including chemically formed films and epitaxial silicon layers. A survey of the various experimental techniques which can be used for structural studies on thin films is given, but the main evidence presented is based upon electron diffraction and transmission electron microscopy.

The mode of nucleation of the layers is described, and the evidence for the way in which the nuclei develop into a continuous deposit film is outlined. This includes the evidence obtained from growing films inside the electron microscope, which reveals two important processes. These are the ‘liquid-like’ coalescence of nuclei and islands, and recrystallization of islands.

The various imperfection structures observed in thin films are described, and an attempt is made to explain the mechanisms by which these imperfections are formed during the growth of the film.

Finally, the significance of the experimental evidence on growth and structure is discussed in relation to the occurrence of epitaxy, and an attempt is made to determine the most important directions for future studies of epitaxy.     

强磁场对不同厚度Fe-Ni纳米多晶薄膜的生长过程及磁性能的影响

有无6 T强磁场条件下, 利用分子束气相沉积方法制备了21 nm和235 nm厚的Fe-Ni纳米多晶薄膜. 研究发现, 0 T时, 21 nm厚的薄膜是晶粒堆叠而成, 晶粒尺寸为6–7 nm; 6 T时, 21 nm厚的薄膜首先在基片表面形成了晶粒相互连接的5 nm平坦层, 晶粒沿基片表面拉长, 随后以6–7 nm尺寸的晶粒堆叠而成; 0 T时, 235 nm厚度的薄膜生长初期平均晶粒尺寸为3.6 nm, 生长中期平均晶粒尺寸为5.6 nm, 生长末期薄膜近似柱状方式生长, 晶粒沿生长方向拉长; 6 T时, 235 nm厚度的薄膜在基片表面也形成了晶粒相互连接的5 nm平坦层, 晶粒沿基片表面拉长, 随后以尺寸均匀的6.1 nm晶粒堆叠而成; 而且, 6 T强磁场使得不同厚度薄膜的面外与面内矫顽力都降低.     

Effect of the amorphous thin layer on the surface growth of amorphous/crystalline binary multilayer films

The effect of the amorphous thin layer on the surface growth of amorphous/crystalline binary multilayer films has been studied by using a continuum model. It is shown that both the surface roughness and the growth exponent of amorphous/crystalline binary multilayer films decrease with increasing thickness ratio between amorphous and crystalline layers. Our simulations have also revealed, in contrast to the monotonous rise in surface roughness observed in single-layer films grown on flat substrates, the surface growth of a multilayer film consists of two processes: interface smoothing and roughening, namely the film roughness decreases during the growth of amorphous thin layers but increases monotonously during the growth of crystalline thin layers. The observed interface smoothing and roughening can be obviously influenced by the change in the thickness ratio between amorphous and crystalline layers. The rise in thickness ratio between amorphous and crystalline layers enhances the interface smoothing effect but lowers the interface roughening effect and consequently shows a marked smoothing effect on the surface roughness.     

纳米FePt颗粒:MgO多层复合薄膜的外延生长、微观结构与磁性研究

采用脉冲激光沉积法,在MgO(100)面上外延生长了FePt:MgO多层纳米复合薄膜,FePt成分为Fe48Pt52.FePt纳米颗粒周期性嵌埋于单晶MgO外延层中.原位反射式高能电子衍射分析结果表明,MgO外延层呈层状生长,而FePt纳米颗粒呈岛状生长.在整个FePt:MgO纳米复合薄膜的生长过程中,成功实现了层状-岛状生长模式的交替控制.高分辨透射电子显微镜分析结果表明,退火热处理后,结晶完整的L10-FePt纳米颗粒粒径约为5 nm,呈扁平六角形状,在MgO基底上形成逐层排列的纳米点阵.磁滞回线结果表明,退火后薄膜矫顽力增大,有序度提高,磁性增强.     

Stress dependence of growth mode change of epitaxial layered cobaltite γ-Na0.7CoO2

We report stress dependence of growth characteristics of epitaxial γ-Na_0.7CoO₂ films on various substrates deposited by pulsed laser deposition method. On the sapphire substrate, the γ-Na_0.7CoO₂ thin film exhibits spiral surface growth with multi-terraces and highly crystallized texture. For the γ-Na_0.7CoO₂ thin film grown on the (1 1 1) SrTiO₃ substrate, the nano-islands of ∼30 nm diameter on the hexagonal grains are observed. These islands indicate that the growth mode changes from step-flow growth mode to Stranski-Krastanow (SK) growth mode. On the (1 1 1) MgO substrate, the large grains formed by excess adatoms covering an aperture between hexagonal grains are observed. These experimental demonstrations and controllability could provide opportunities of strain effects of Na_xCoO₂, physical properties of thin films, and growth dynamics of heterogeneous epitaxial thin films.     

The influence of structural disorder on the phonon modes in zinc oxide

Undoped zinc oxide thin films and nanostructured layers were grown by pulsed laser deposition on different substrates. They were characterized by scanning electron microscopy and Raman backscattering spectroscopy. Larger substrate mismatch leads to higher structural disorder in the thin films. Simultaneously, the intensity of the phonon mode at 580 cm⁻¹ increases. However, for the nanostructured layers it remains constant. These observations are discussed in terms of the disorder activation of forbidden Raman modes.     

Influence of Surface Transition Layers on Phase Transformation and Pyroelectric Properties of Ferroelectric Thin Film

Taking into account surface transition layers （STLs）, we study the phase transformation and pyroelectric properties of ferroelectric thin films by employing the transverse Ising model （TIM） in the framework of the mean field approximation. The distribution functions representing the intra-layer and inter-layer couplings between the two nearest neighbour pseudo-spins are introduced to characterize STLs. Compared with the results obtained by the traditional treatments for the thin films using only the single surface transition layer （SSL）, it is shown that the STL model reflects a more realistic and comprehensive situation of films. The effects of various parameters on the phase transformation properties have shown that STL can make the Curie temperature of the film higher or lower than that of the corresponding Sulk material, and the thickness of STL is a key factor influencing the film properties. For a film with definite thickness, there exists a critical STL thickness at which ferroelectricity will disappear when the intra-layer and inter-layer interactions are weak.     

基于微波透射法的金属薄膜方块电阻测量理论及其应用

依据矩形波导基模的场分布表达式和电磁边界条件,解析推导了插入金属薄膜后的矩形波导透射系数,建立了考虑介质衬底影响的金属纳米薄膜微波透射系数仿真计算方法及其方块电阻的微波测量方法.运用全波电磁仿真方法对金属纳米薄膜方块电阻的微波测量装置进行了仿真验证,结果表明透射系数幅度与方块电阻的对数之间呈线性关系.采用磁控溅射工艺分别在高阻硅和玻璃两种介质衬底表面制备了不同方块电阻值的银薄膜,并测量其微波透射系数.实测结果表明,提出的方法适用于方块电阻阻值为0.05—0.5?/square的金属薄膜.研究结果对于微纳制造领域的导电薄膜方块电阻表征具有参考价值.     

Bi(110)薄膜在NbSe_2衬底上的扫描隧道显微镜研究

二维拓扑绝缘体因其特殊的能带结构带来的新奇物理性质,成为近年来凝聚态物理的研究热点.尤其是在引入超导电性之后,二维拓扑绝缘体中可能存在马约拉纳费米子(Majorana fermion),因此在量子计算方面具有重大应用前景.在Bi(111)薄膜被证实为二维拓扑绝缘体之后, Bi(110)薄膜引起了广泛关注,然而其拓扑性质还存在争议.本文利用分子束外延技术在室温低生长速率环境下成功制备出了高质量的单晶Bi(110)薄膜.通过扫描隧道显微镜测量发现,薄膜以约8个原子层厚度为分界,从双层生长转变为单层生长模式.结合隧道谱测量发现,在NbSe_2衬底上生长的Bi(110)薄膜因为近邻效应而具有明显的超导性质,但并未显示出拓扑边缘态的存在.此外,对薄膜中特殊的量子阱态现象也进行了讨论.     

Scanning tunneling microscopy investigation of CoO/Fe(001) and Fe/CoO/Fe(001) layered structures

We report on the nanometer scale morphology of CoO thin films grown on top of Fe(001) substrates from the early stages of interface formation (few atomic layers), and on the surface topography of Fe/CoO/Fe(001) layered structures. The growth of the CoO films is dominated by formation of islands up to about 5 nominal atomic layers, then it proceeds in the layer-plus-island regime. The surface topography of thin Fe films grown on top of the CoO/Fe systems is strongly influenced by the morphology of the latter. Moreover, we observe a strong relationship between the growth mode and the chemical interactions at the CoO/Fe interface, since thick layers of iron oxides develop only below the CoO islands, as an effect of the proximity between Fe and Co atoms. We finally discuss possible implications of our observations on the magnetic properties of these layered magnetic structures.