Au/Cu(001)异质外延岛演化的分子动力学研究

利用分子动力学弛豫方法模拟了Au/Cu(001)异质外延生长初期Au异质外延岛的形貌演化，分析了Au外延岛演化过程中的局域应力及与基体结合能随表面岛尺寸的变化. 研究结果表明：当异质外延岛小于7×7时，外延岛原子分布呈现赝Cu点阵形貌；当外延岛达到8×8后，外延岛内开始出现失配位错，失配位错数量随外延岛尺寸的增加而增加. 局域压力分析指出，外延岛上原子之间的近邻环境不同导致了所受应力的差异，而外延岛的形变则是由外延岛原子的应力分布所决定. 研究还发现，失配位错的产生导致错位原子与基体原子之间的结合强度减弱，但相对增加了非错位原子与基体原子之间的结合强度. 关键词： 异质外延 表面形貌 局域压力 分子动力学模拟     

Cu-Au体系非对称异质外延行为的分子动力学研究

利用分子动力学模拟方法研究了Cu/Au(001)和Au/Cu(001)异质外延岛的演化行为. 研究结果显示：Cu-Au体系的相互外延行为呈现出明显的非对称性. Cu在Au(001)基体表面可以形成完整的外延结构，而Au在Cu(001)基体表面外延将导致失配位错的出现. 导致非对称外延生长行为的根本原因是外延岛的应变状态的差异和外延岛自身性质的不同. 随着外延岛的长大，Cu外延岛与Au(001)基体的微观失配度由最初的接近宏观失配度的9%左右迅速单调下降，并最终趋于晶格匹配；而Au在Cu(001)基体表面外延的微观失配度则呈现出振荡增加趋势. Cu/Au(001)体系的基体形变主要发生在外延岛的边缘，而Au/Cu(001)体系的基体形变主要发生在外延岛内部所对应的区域.     

应变异质外延生长中的自组织纳米结构

具有纳米尺度的三维岛的阵列能在有应变的外延生长薄膜上自组织生长，包括反量子点和量子分子在内的其他结构在合适的生长或退火条件下也被观测到。讨论了有关这些纳米结构自组织生长的动力学蒙特卡罗模拟计算中的最新进展。     

应变异质外延生长中的自组织纳米结构

具有纳米尺度的三维岛的阵列能在有应变的外延生长薄膜上自组织生长,包括反量子点和量子分子在内的其他结构在合适的生长或退火条件下也被观测到.　讨论了有关这些纳米结构自组织生长的动力学蒙特卡罗模拟计算中的最新进展.     

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     

X射线衍射研究表面活化剂对异质外延薄层Ge结构的影响

利用原位的反射式高能电子衍射和非原位的X射线衍射技术，研究了活化剂Sb对于Ge在Si上外延过程的影响．当没有活化剂、Ge层厚度为6nm时，外延Ge层形成岛状，应力完全释放．当有Sb时、Ge在Si上的生长是二维的，并且应力释放是缓慢的，即使Ge外延层厚为6nm，仍有42%的应变没有弛豫． 关键词：     

Au/Au(100)外延薄膜生长的计算机模拟及其微观机制研究

复旦大学现代物理研究所基于加速器的原子及原子核物理开放实验室,上海200433 关键词：     

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.     

冷速对Cu10Ag90合金凝固结构的影响

通过分子动力学对液态Cu10Ag90合金在四种冷速条件下进行快速凝固模拟。结果显示,1 × 1010和1 × 1011 K/s下系统的平均原子能量分别在750 K和650 K发生突变,冷速越低最终平均原子能量越低;1 × 1012和1 × 1013 K/s的双体分布函数第二峰出现分裂,表明结构处于非晶态。从1 × 1011K/s开始出现尖锐小峰,表明此冷速开始出现晶化现象,1 × 1010 K/s下分裂的峰更加尖锐明显,说明体系形成结晶度较高的晶体结构;1 × 1010 和1 × 1011 K/s下系统凝固后晶体结构含量由高到低分别为fcc, hcp, bcc。冷速越低晶体结构数目越多,系统的有序度更高,结构熵越低。     

SiC衬底上异质外延GaN薄膜结构缺陷对黄光辐射的影响

利用光致发光技术对在SiC衬底上采用MOCVD异质外延未故意掺杂的GaN进行发光特性的研究,发现在室温下有很强的黄光输出,同时,采用扫描电子显微术和X光衍射对样品的表面形貌和结构进行了研究,结果发现,随着缺陷密度的减少,黄光输出强度也有所降低,因此,黄光输出强度与缺陷有很大的关系.     

云纹干涉系统及其在金瓷双材料中的应用

利用云纹干涉法对金属烤瓷形成的双材料试件进行面内位移、应变测试,将测试结果与有限元计算结果进行了对比.结果表明:云纹干涉技术对研究具有小变形的复合材料力学行为可行、有效,结果直观,同时图像灰度变化连续,对比度高,为后续图像处理提供了较好的数据.     

Simulation of multilayer Cu/Pd（100） heteroepitaxial growth by pulse laser deposition

The heteroepitaxial growth of multilayer Cu/Pd(100) thin film via pulse laser deposition (PLD) at room temperature is simulated by using kinetic Monte Carlo (KMC) method with realistic physical parameters. The effects of mass transport between interlayers, edge diffusion of adatoms along the islands and instantaneous deposition are considered in the simulation model. Emphasis is placed on revealing the details of multilayer Cu/Pd(100) thin film growth and estimating the Ehrlich--Schwoebel (ES) barrier. It is shown that the instantaneous deposition in the PLD growth gives rise to the layer-by-layer growth mode, persisting up to about 9 monolayers (ML) of Cu/Pd(100). The ES barriers of The heteroepitaxial growth of multilayer Cu/Pd（100） thin film via pulse laser deposition （PLD） at room temperature is simulated by using kinetic Monte Carlo （KMC） method with realistic physical parameters. The effects of mass transport between interlayers, edge diffusion of adatoms along the islands and instantaneous deposition are considered in the simulation model, Emphasis is placed on revealing the details of multilayer Cu/Pd（100） thin film growth and estimating the Ehrlich-Schwoebel （ES） barrier. It is shown that the instantaneous deposition in the PLD growth gives rise to the layer-by-layer growth mode, persisting up to about 9 monolayers （ML） of Cu/Pd（100）. The ES barriers of 0.08 ± 0.01 eV is estimated by comparing the KMC simulation results with the real scanning tunnelling microscopy （STM） measurements,     

The molecular dynamic study of anharmonic effects at Cu(111) and Ag(111) surfaces in the presence of Cu- and Ag-trimer island

The molecular dynamics (MD) technique based on semi-empirical potentials, is used to carry out the diffusion of Cu- and Ag-trimer on Cu- and Ag(111) surface at 300, 500 and 700 K temperatures. The constant energy MD simulation elaborates the anharmonic effects at the surface such as fissures, dislocations and vacancy creation, in the presence of island. The fissures and dislocations formed are in the range of 1.5–4 Å and 1–7 Å, respectively, from the island's position. The Cu and Ag islands both diffuse easily on Cu(111) surface, manipulate that the trend of diffusion is faster on Cu surface as compared to Ag surface. The process of breaking and opening of the island has also been observed. Moreover, a surface atom popped-up at 700 K by creating a vacancy near the Cu island on Ag surface. The rate of diffusion increases with the increase in temperature, both for homo- and hetero-cases.     

Selective formation of ultrathin PbSe on Ag(111)

Two-dimensional (2D) semiconductors, such as lead selenide (PbSe), locate at the key position of next-generation devices. However, the ultrathin PbSe is still rarely reported experimentally, particularly on metal substrates. Here, we report the ultrathin PbSe synthesized via sequential molecular beam epitaxy on Ag(111). The scanning tunneling microscopy is used to resolve the atomic structure and confirms the selective formation of ultrathin PbSe through the reaction between Ag₅Se₂ and Pb, as further evidenced by the theoretical calculation. It is also found that the increased accumulation of Pb leads to the improved quality of PbSe with larger and more uniform films. The detailed analysis demonstrates the bilayer structure of synthesized PbSe, which could be deemed to achieve the 2D limit. The differential conductance spectrum reveals a metallic feature of the PbSe film, indicating a certain interaction between PbSe and Ag(111). Moreover, the moiré pattern originated from the lattice mismatch between PbSe and Ag(111) is observed, and this moiré system provides the opportunity for studying physics under periodical modulation and for device applications. Our work illustrates a pathway to selectively synthesize ultrathin PbSe on metal surfaces and suggests a 2D experimental platform to explore PbSe-based opto-electronic and thermoelectric phenomena.     

Ag(111)和Au(111)上铋的初始生长行为

半金属铋(Bi)的表面合金具有的Rashba效应,和其具体结构性质有重要关联.本文结合扫描隧道显微镜(STM)和密度泛函理论(DFT),系统地研究了Bi原子在Ag(111)和Au(111)上的不同初始生长行为.在室温Ag(111)上,连续的Ag2Bi合金薄膜会优先在Ag台阶边缘形成;在570 K Ag(111)上,随着...     

Reconstruction-Determined Diffusion of Ag Adatoms on the Si(111)-(7X7) Surface

Surface diffusion is one of the basic processes determining morphology of a growing film. In the case of metal heteroepitaxy on Si(111)-(7X7) the diffusion is strongly affected by the presence of surface reconstruction, which introduces additional constraints into the motion of deposited atoms. To determine diffusion parameters we used two different approaches: i) interpretation of experimentally observed morphologies by a coarse-grained kinetic Monte Carlo model, ii) direct observation of adatom movement using UHV STM. The attempt frequency and the barrier to hopping of a single Ag atom between half-unit cells of the reconstruction were estimated in both cases. Obtained values are compared and discussed.