Simulation of multilayer homoepitaxial growth on Cu （100） surface

The processes of multilayer thin Cu films grown on Cu (100) surfaces at elevated temperature (250--400\,K) are simulated by mean of kinetic Monte Carlo (KMC) method, where the realistic growth model and physical parameters are used. The effects of small island (dimer and trimer) diffusion, edge diffusion along the islands, exchange of the adatom with an atom in the existing island, as well as mass transport between interlayers are included in the simulation model. Emphasis is placed on revealing the influence of the Ehrlich--Schwoebel (ES) barrier on growth mode and morphology during multilayer thin film growth. We present numerical evidence that the ES barrier does exist for the Cu/Cu(100) system and an ES barrier $E_{\rm B} >0.125$\,eV is estimated from a comparison of the KMC simulation with the realistic experimental images. The transitions of growth modes with growth conditions and the influence of exchange barrier on growth mode are also investigated.     

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,     

Coverage Dependence of Growth Mode in Heteroepitaxy of Ni on Cu（100） Surface

A realistic kinetic Monte Carlo （KMC） simulation model with physical parameters is developed, which well reproduces the heteroepitaxial growth of multilayered Ni thin film on Cu（100） surfaces at room temperature. The effects of mass transport between interlayers and edge diffusion of atoms along the islands are included in the simulation model, and the surface roughness and the layer distribution versus total coverage are calculated. Speeially, the simulation model reveals the transition of growth mode with coverage and the difference between the Ni heteroepitaxy on Cu（100） and the Ni homoepitaxy on Ni（100）. Through comparison of KMC simulation with the real scanning tunneling microscopy （STM） experiments, the Ehrlich-Schwoebel （ES） barrier Ees is estimated to be 0.18±0.02 eV for Ni/Cu（100） system while 0.28 eV for Ni/Ni（100）. The simulation also shows that the growth mode depends strongly on the thickness of thin film and the surface temperature, and the critical thickness of growth mode transition is dependent on the growth condition such as surface temperature and deposition flux as well.     

Transition of Growth Mode in Homoepitaxy on Metal Surface

The process of the multilayer growth of Pt on Pt (111) is studied by using a Monte Carlo model with realistic physical parameters. The effects of the substrate temperature, the ES barrier, and the deposition rate on the growth mode have been investigated. Gradual transitions of the surface roughness from oscillatory to non-oscillatory behavior and then back to oscillatory behavior are observed while increasing the substrate temperature from 270 K to 620 K. It is found that the growth mode depends strongly on ES barrier over the whole temperatures and the deposition rate of atoms effectively affects the growth mode. The simulation results are consistent with many experimental observations for homoexpitaxy on a Pt (111) substrate.     

Transition of Growth Mode in Homoepitaxy on Metal Surface

The process of the multilayer growth of Pt on Pt (111) is studied by using a Monte Carlo model with realistic physical parameters. The effects of the substrate temperature, the ES barrier, and the deposition rate on the growth mode have been investigated. Gradual transitions of the surface roughness from oscillatory to non-oscillatory behavior and then back to oscillatory behavior are observed while increasing the substrate temperature from 270 K to 620 K. It is found that the growth mode depends strongly on ES barrier over the whole temperatures and the deposition rate of atoms effectively affects the growth mode. The simulation results are consistent with many experimental observations for homoexpitaxy on a Pt (111) substrate.     

Simulation of Surfactant Effects on Growth of Semiconductor Hetero-Epitaxial Sb-Ge/Si(111)

A kinetic Monte Carlo simulation is performed in order to study the effect of Sb as a surfactant on the growth of Ge/Si(111). In our model the exchange mechanism between Ge and Sb atoms and the re-exchange mechanism in which the exchanged Ge adatom re-exchange with the lifted Sb atom to return to the surfactant layer, are considered. Our simulation shows the re-exchange process plays an important role on the growth mode transition in Ge/Sb/Si(111)
system. The influences of the substrate temperature and the deposition rate on the growth of Ge/Sb/Si(111) system is discussed.     

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.     

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     

沉积速率和生长停顿对InAs/GaAs量子点超晶格生长影响的综合分析

采用动力学蒙特卡罗模型模拟了沉积速率和生长停顿对GaAs衬底中垂直耦合InAs 量子点超晶格生长早期阶段的影响.通过对生长表面形态、岛平均尺寸、岛尺寸分布及其标准差等方面的研究,发现综合控制沉积速率和生长停顿时间能够得到大小均匀、排列有序的岛阵列.这对后续量子点超晶格生长过程中量子点的定位有重要影响. 关键词： 动力学蒙特卡罗模拟 量子点超晶格 外延生长     

Melting properties of mixed Ni13-xAlx(x=0 to 13) clusters

Starting from the configuration full optimized by Genetic Algorithm (GA), the melting behaviors of Binary Ni13-xAlx(x=0 to 13) clusters have been investigated by Monte Carlo (MC) simulations with Metropolis algorithm with a n-body Gupta potential. In contrast to bulk, these clusters have smeared first order transitions occurring over a range of temperature. The melting temperature Tm calculated from Lindemanns criterion vary drastically with concentrations x. For most clusters studied, the average energy per atom E, the relative root-mean-square (rms) bond length fluchuation δ and the heat capacity C per atom related to the energy fluctuation of the system change with temperature in the transition region in manners differing from LJ and alkali metal clusters. For Ni12Al, Ni7Al6, Ni6Al7, Ni5Al8 clusters, there are behaviors characteristic of magic number in C, which do not exist in the pure TM clusters.     

Monte Carlo simulation of hydrogen adsorption on Ni surfaces

In the present paper the adsorption kinetics of the hydrogen molecule on the (111) and (100) surfaces have been studied with the model proposed by Panczyk and the grand canonical Monte Carlo simulation method. The equilibrium adsorption isotherms are calculated at five different temperatures ranging from 314 K to 376 K and compared with the experimental equilibrium adsorption isotherms. The effects of temperature and pressure on coverage are also analyzed.      

Monte Carlo simulation of the effect of atomic diagonal transition on cluster diffusion

The effect of atomic diagonal transition on the cluster diffusion and its size dependence is simulated by kinetic Monte Carlo method. The thresholds of atomic diagonal transition barriers E_{dt} are found to be 0.2eV and 0.4eV, corresponding to with and without evaporation and condensation mechanism, respectively. The results indicate that the cluster diffusion is controlled primarily by the atomic diagonal transition, and the cluster diffusion coefficient D decreases drastically with increasing E_d when E_dE_{dt}, and the relationship between D and N changes into D∝N^{-1.08±0.027}.     

Influences of Process Parameters on 111-Oriented CVD Diamond Film Growth Under Two-Step Method

The growth of 111-oriented CVD diamond film under a two-step model was simulated at atomic scale by using revised KMC method. The simulation was conducted at various substrate temperatures (1100 K-1400 K) and CH3 radical concentration (0.01 that: (1) The 111-oriented CVD diamond film growth under the two-step model is superior to that under corresponding single-step model, which is in good agreement with the experimental results. (2) Substrate temperature (T _s) and the concentration of CH₃ ([CH₃]) can produce important effects on the film deposition rate, surface roughness and the concentration of atom H embedded in the film. However, both the T _s and [H] should be controlled to a proper range for high quality films.     

Broadening of Cr nanostructures in laser-focused atomic deposition

This paper presents the experimental progress of laser-focused Cr atomic deposition and the experimental condition.The result is an accurate array of lines with a periodicity of 212.8±0.2 nm and mean full-width at half maximum as approximately 95 nm.Surface growth in laser-focused Cr atomic deposition is modeled and studied by kinetic Monte Carlo simulation including two events:the one is that atom trajectories in laser standing wave are simulated with the semiclassical equations of motion to obtain the deposition position;the other is that adatom diffuses by considering two major diffusion processes,namely,terrace diffusion and step-edge descending.Comparing with experimental results(Anderson W R,Bradley C C,McClelland J J and Celotta R J 1999 Phys.Rev.A 59 2476),it finds that the simulated trend of dependence on feature width is in agreement with the power of standing wave,the other two simulated trends are the same in the initial stage.These results demonstrate that some surface diffusion processes play important role in feature width broadening.Numerical result also shows that high incoming beam flux of atoms deposited redounds to decrease the distance between adatoms which can diffuse to minimize the feature width and enhance the contrast.     

Ag/Cu(111)与Au/Cu(111)体系异质外延岛演化过程中的应变释放及其对Moiré结构形成的影响

采用嵌入原子方法的原子间相互作用势，利用分子动力学模拟方法研究了Au/Cu(111)和Ag/Cu (111)体系的异质外延结构特征以及外延岛形貌和应变释放的演化过程. 通过对比Au/Cu(111)和Ag/Cu (111)体系的异质外延结构及外延岛演化行为，揭示了导致Ag/Cu (111)体系中异质外延层形成Moiré结构的微观物理机理及其与外延体系的宏观物理特性之间的关系. 研究结果显示，外延岛原子与基体表面原子之间的界面结合强度是形成Moiré结构的重要因素，异质外延体系的界面结合强度取决于二者的合金熔解热. 当异质外延体系的合金熔解热为正值时，界面结合强度较弱，有利于Moiré结构的形成. 同时，外延岛原子之间的相互作用决定着外延岛的面内弛豫行为，对Moiré结构的形成有一定的影响. 外延岛的面内弛豫行为与外延层和基体之间的相对刚度有关，弹性模量较大的外延层具有较强的延展能力，对Moiré结构的形成有利. 此外，Moiré结构的形成与外延岛的尺度有关，主要是外延岛边界原子的钉扎作用对外延岛内原子弛豫行为的约束作用的影响.     

Radio frequency magnetron sputtered epitaxial Cu2ZnSnS4 thin film on ZnS(100)

Heteroepitaxial growth of kesterite Cu₂ZnSnS₄ (CZTS) thin film on cubic ZnS(100) single crystal substrate was achieved by radio frequency magnetron sputtering from a single CZTS target. An optimal substrate temperature in the range of 470–500 °C is found suitable for this epitaxial growth. The growth of CZTS was confirmed to be along a‐axis. The sputtered CZTS thin film is homogeneous throughout the whole film. The band gap of the film is found to be approximately 1.51 eV, i.e., promising for high efficiency thin film solar cells.

     

邻晶面外延生长机制的动力学Monte Carlo模拟

用动力学Monte Carlo模拟方法研究了GaAs(001)邻晶面的外延生长机制.Ehrlich-Schwoebel势垒对邻晶面外延机制有重要的影响.模拟结果显示，低温下Ehrlich-Schwoebel势垒几乎能完全阻止原子向下一台阶面的迁移，高温下原子已能有效地克服势垒的影响并向下一台阶面迁移.在外延生长初期，原子几乎在台阶面上均匀分布.当表面覆盖度达到一定数量后，台阶成核开始.而由于Ehrlich-Schwoebel势垒的存在，在台阶的上侧台阶面上开始有原子的积累，而如果没有Ehrlich-Schwoebel势垒，台阶上侧台阶面上的原子也能被有效地耗尽.Ehrlich-Schwoebel势垒对邻晶面上的外延生长模式有显著的影响，将明显提高达到台阶生长模式的温度. 关键词： 外延生长模式 动力学Monte Carlo Ehrlich-Schwoebel势垒     

Adsorption of 1,3,5-Triphenylbenzene Molecules and Growth of Graphene Nanoflakes on Cu(100) Surface

Adsorption of 1,3,5-triphenylbenzene(TPB) molecules on Cu( 100) surface is studied using ultraviolet photoelectron spectroscopy(UPS) and density functional theory(DFT) calculations. Researches on the bottom-up fabrication of graphene nanoflakes(GNFs) with TPB as a precursor on the Cu(100) surface are carried out based on UPS and DFT calculations. Three emission features d, e and f originating from the TPB molecules are located at 3.095, 7.326 and 9.349 eV below the Fermi level, respectively. With the increase of TPB coverage on the Cu(100) substrate, the work function decreases due to the formation of inter facial dipoles and charge(electron)rearrangement at the TPB/Cu(100) interface. Upon the formation of GNFs, five emission characteristic peaks of g, h, i, j and k originating from the GNFs are located at 1.100, 3.529, 6.984, 8.465 and 9.606 eV below the Fermi level, respectively. Angle resolved ultraviolet photoelectron spectroscopy(ARUPS) and DFT calculations indicate that TPB molecules adopt a lying-down configuration with their molecular plane nearly parallel to the Cu(100) substrate at the monolayer stage. At the same time, the lying-down configuration for the GNFs on the Cu(100) surface is also unveiled by ARUPS and DFT calculations.     

Magnetic hyperfine fields in ultrathin Ni films on Cu(100)

The magnetic hyperfine field was measured at ¹¹¹In(¹¹¹Cd) probe atoms in ultrathin Ni films epitaxially grown on Cu(100) utilizing the perturbed -angular correlation (PAC) method. The behaviour of the hyperfine field as a function of temperature was studied for different film thicknesses ranging from 2 up to 10 monolayers. It was found that the strength of the hyperfine fields as well as the critical temperatures are strongly reduced for thin nickel films and approach the bulk value with increasing film thickness. The orientation of the hyperfine field is discussed.