Effects of growth temperature and metamorphic buffer on electron mobility of InAs film grown on Si substrate by molecular beam epitaxy

The growth of the InAs film directly on the Si substrate deflected from the plane(100) at 4° towards(110) has been performed using a two-step procedure. The effect of the growth and annealing temperature on the electron mobility and surface topography has been investigated for a set of samples. The results show that the highest electron mobility is4640 cm~2/V·s in the sample, in which the 10-nm InAs nucleation layer is grown at a low temperature of 320 ℃ followed by ramping up to 560 ℃, and the nucleation layer was annealed for 15 min and the second layer of InAs is grown at 520 ℃.The influence of different buffer layers on the electron mobility of the samples has also been investigated, which shows that the highest electron mobility of 9222 cm~2/V·s at 300 K is obtained in the sample grown on a thick and linearly graded InGaAlAs metamorphic buffer layer deposited at 420 ℃.     

Surface-Induced Melting of Metal Nanoclusters

We investigate the size effect on melting of metal nanoclusters by molecular dynamics simulation and thermodynamic theory based on Kofman‘s melt model. By the minimization of the free energy of metal nanoclusters with respect to the thickness of the surface liquid layer, it has been found that the nanoclusters of the same metal have the same premelting temperature Tpre = To - To(γsu - γlu - γsl)/(ρLξ) (To is the melting point of bulk metal, γsu the solid-vapour interracial free energy: γlu the liquid-vapour interracial free energy, γsl the solid-liquid interracial free energy, p the density of metal, L the latent heat of bulk metal, and ξ the characteristic length of surface-interface interaction) to be independent of the size of nanoclusters, so that the characteristic length ξ of a metal can be obtained easily by Tpre, which can be obtained by experiments or molecular dynamics (MD) simulations. The premelting temperature Tpre of Cu is obtained by MD simulations, then ξ is obtained.The melting point Tcm is further predicted by free energy analysis and is in good agreement with the result of our MD simulations. We also predict the maximum premelting-liquid width of Cu nanoclusters with various sizes and the critical size, below which there is no premelting.     

Transformation behaviors,structural and magnetic characteristics of Ni-Mn-Ga films on MgO （001）

Ferromagnetic Ni-Mn-Ga films were fabricated by depositing on MgO （001） substrates at temperatures from 673 K to 923 K. Microstructure, crystal structure, martensitic transformation behavior, and magnetic properties of the films were studied. With increasing deposition temperature, the surface morphology of the films transforms from granular to continu- ous. The martensitic transformation temperature is not dependent on deposition temperature; while transformation behavior is affected substantially by deposition temperature. X-ray analysis reveals that the film deposited at 873 K has a 7M marten- site phase, and its magnetization curve provides a typical step-increase, indicating the occurrence of magnetically induced reorientation （MIR）. In situ magnetic domain structure observation on the film deposited at 873 K reflects that the marten- sitic transformation could be divided into two periods： nucleation and growth, in the form of stripe domains. The MIR occurs at the temperature at which martensitic transformation starts, and the switching field increases with the decrease of temperature due to damped thermal activation. The magnetically induced martensitic transformation is related to the difference of magnetization between martensite and austenite. A shift of martensite temperature of dT/dH = 0.43 K/T is observed, consistent with the theoretical value, 0.41 K/T.     

In Situ X-Ray Diffraction Study on Surface Melting of Bi Nanoparticles Embedded in a Si02 Matrix

Bi nanoparticles embedded in a Si02 matrix were prepared via the high energy ball milling method. The melting behavior of Bi nanopartieles was studied by means of differential scanning calorimetry （DSC） arid high- temperature in situ X-ray diffraction （XRD）. DSC cannot distinguish the surface melting from ＇bulk＇ melting of the Bi nanoparticles. The XRD intensity of the Bi nanopartieles decreases progressively during the in situ heating process. The variation in the normalized integrated XRD intensity versus temperature is related to the average grain size of Bi nanoparticles. Considering the effects of temperature on Debye Waller factor and Lorentz-polarization factor, we discuss the XRD results in accordance with surface melting. Our results show that the in situ XRD technique is effective to explore the surface melting of nanoparticles.     

Surface behaviour and undercooling in the liquid Ga—Bi binary system detected by optical second harmonic generation

We employ an optical second harmonic generation(SHG) technique to investigate the surface behaviours at the liquid(solid)/vapour interface of the Ga-Bi binary metallic system. In a heating and cooling cycle between 280℃ and room temperature, there is no change of the SH-intensity in the heating process, whereas there exists an abrupt and abnormal change of the SH-intensity in the cooling process. It is interesting to find that a macroscopic Bi-rich solid layer is floating on the surface of the Ga-rich liquid phase just below the monotectic temperature (222℃±2℃) in the cooling process, in spite of the Bi-rich phase being heavier than the Ga-rich phase. On the other hand, different undercooling behaviours are observed at the surface and in the bulk. The behaviours of surface solidification and surface melting are different from those in the bulk.     

Effect of double AlN buffer layer on the qualities of GaN films grown by radio-frequency molecular beam epitaxy

This paper reports that the GaN thin films with Ga-polarity and high quality were grown by radio-frequency molecular beam epitaxy on sapphire （0001） substrate with a double A1N buffer layer. The buffer layer consists of a high-temperature （HT） A1N layer and a low-temperature （LT） A1N layer grown at 800℃ and 600℃, respectively. It is demonstrated that the HT-A1N layer can result in the growth of GaN epilayer in Ga-polarity and the LT-A1N layer is helpful for the improvement of the epilayer quality. It is observed that the carrier mobility of the GaN epilayer increases from 458 to 858cm^2/V.s at room temperature when the thickness of LT-A1N layer varies from 0 to 20nm. The full width at half maximum of x-ray rocking curves also demonstrates a substantial improvement in the quality of GaN epilavers by the utilization of LT-A1N layer.     

Barrier Enhancement Effect of Postannealing in Oxygen Ambient on Ni/AIGaN Schottky Contacts

Al0.2 Ga0.8N/GaN samples are grown by metalorganic chemical vapour deposition （MOCVD） method on （0001） sapphire substrates. A 10nm-thick Ni layer is deposited on AlGaN as the transparent Schottky contact. The effect of postannealing in oxygen ambient on the electrical properties of Ni/AlGaN is studied by current-voltage- temperature （I-V-T） measurement. The annealing at a relatively low temperature of 300℃ for 90 s results in a decrease of the ideality factor from 2.03 to 1.30 and an increase of the Schottky barrier height from 0.77eV to 0.954 e V. The I-V-T analysis confirms the improvement originated from the formation of NiO, a layer with higher resistance, which could passivate the surface states of AlGaN and suppress the tunnelling current. Furthermore, the annealing also leads to an increase of the transmittance of the contacts from 57.5% to 78.2%, which would be favourable for A1GaN-based photodetectors.     

Effect of PECVD SiN_x/SiO_yN_x–Si interface property on surface passivation of silicon wafer

It is studied in this paper that the electrical characteristics of the interface between Si O_y N_x/Si N_x stack and silicon wafer affect silicon surface passivation. The effects of precursor flow ratio and deposition temperature of the Si O_y N_x layer on interface parameters, such as interface state density Ditand fixed charge Qf, and the surface passivation quality of silicon are observed. Capacitance–voltage measurements reveal that inserting a thin Si O_y N_x layer between the Si N_x and the silicon wafer can suppress Qfin the film and Ditat the interface. The positive Qfand Ditand a high surface recombination velocity in stacks are observed to increase with the introduced oxygen and minimal hydrogen in the Si O_y N_x film increasing. Prepared by deposition at a low temperature and a low ratio of N_2O/Si H_4 flow rate, the Si O_y N_x/Si N_x stacks result in a low effective surface recombination velocity(Seff) of 6 cm/s on a p-type 1 ?·cm~(–5) ?·cm FZ silicon wafer.The positive relationship between Seffand Ditsuggests that the saturation of the interface defect is the main passivation mechanism although the field-effect passivation provided by the fixed charges also make a contribution to it.     

Size-Dependent Melting Behaviour of Nanometre-Sized Pb Particles Studied by Dynamic Mechanical Analysis

Nanometre-sized （hereafter nano-） Pb particles embedded in an Al matrix are prepared by ball milling. It is found that the size of nano-Pb particles was decreased with increasing milling time. The melting behaviour of nano-Pb particles embedded in the Al matrix is studied by means of dynamic mechanical analysis, and a single internal friction peak in the vicinity of Pb melting temperature is observed. The onset temperature of the peak moves to lower temperature with the decrease of particles size and the internal friction peak height is increased, which indicates a size-dependent melting behaviour of nano-Pb particles. It is suggested that the size-dependent melting behaviour is associated with surface melting.     

Nanoscale superconductivity of ?-Ga islands grown by molecular beam epitaxy

We report on the preparation and superconductivity of metastable γ-Ga islands on Si(111) substrate. The Ga grows in a typical Volmer-Weber mode at a low temperature of 110 K, resulting in formation of Ga nanoislands at various sizes with the identical γ-phase. In-situ low temperature scanning tunneling spectra reveal quantized electronic states in ultrathin Ga islands. It is found that both the lateral size and thickness of the Ga islands strongly suppress the superconductivity. Due to substantial surface energy contribution, the transition temperature Tc scales inversely with the island thickness and the minimum thickness for the occurrence of superconductivity is calculated to be two monolayers.     

应变效应对金属Cu表面熔化影响的分子动力学模拟

采用Mishin镶嵌原子势，通过分子动力学方法模拟了金属Cu 的(110)表面在不同应变下的熔 化行为，分析了表面熔化过程中系统结构组态和能量的变化以及固液界面迁移情况.金属Cu 的(110)表面在低于热力学熔点的温度下发生预熔化，准液体层的厚度随温度升高而增加.当 温度高于热力学熔点时，固液界面的移动速度与温度成正比，外推得到热力学熔点为1380K ，与实验结果1358K吻合良好.应变效应（包括拉伸和压缩）导致热力学熔点降低，并促进表 面预熔化进程.在相同温度条件下，准液体层的厚度随应变绝对值的增加而增大.应变效应导 致的固相自由能增加是金属Cu(110)表面热稳定性下降的主要因素，且表面应力和应变方向 的异同也会影响表面预熔化的进程. 关键词： 表面预熔化 热力学熔点 表面应力 分子动力学     

Theory of diffusion in premelting systems

Summary The diffusion in premelting films and surfaces is described by the Fokker-Planck equation with a periodic potential whose amplitude depends on the temperature and vanishes at the bulk melting temperature. The self-part of the dynamic structure factor is calculated and the results are compared with neutron scattering data from CH₄ premelting films adsorbed on MgO and with atom scattering data from the (110) surface of Pb. In honour of Prof. Fausto Fumi on the occasion of his retirement from teaching.     

铂纳米晶在升温过程中结构演化与熔化特征的原子级模拟研究

采用分子动力学方法结合量子修正Sutton-Chen型多体力场,对由{100}面和{111}面构成的十四面体Pt纳米晶在升温过程中的热稳定性和熔化机制进行了计算机模拟研究,并引入统计半径和Lindemann指数来分析它的结构和形状演化过程. 结果表明：该纳米晶在1500 K时形状开始发生变化,并在1700 K时转变为球形. 铂纳米晶粒在1500 K时开始出现表面预熔,在1650 K时表面完全熔化并开始向内部传播,最终在1730 K时整体熔化为液态粒子. 表面预熔的出现对形状转变的发生是有利的. 关键词： 纳米晶 结构 熔化 分子动力学     

Au纳米薄膜的熔化机理及其结构演变的分子动力学模拟

利用分子动力学模拟详细研究了不同厚度的Au纳米薄膜的熔化机理和结构演变. 模拟结果表明所有Au纳米薄膜的熔化行为分为两个阶段,即表面预熔和均相熔化. 只有最外层原子出现了预熔化行为, 其他内层原子在均相熔化之前始终保持稳定的固态,这与零维的Au纳米团簇和一维的Au纳米线的预熔化行为是不同的. 同时Au纳米薄膜的熔化温度随着薄膜厚度的增加而升高. 在预熔化过程中,在原子水平上发现了所有的Au纳米薄膜的f100g晶面向f111g晶面转变的表面重建过程. 对于最薄的L2纳米薄膜,当温度低于500 K 时表面应力不能诱导这样的表面重建. 然而一维的Au纳米线在更低温度下就能够观察到了由表面应力诱导的表面重建过程. 这主要是因为Au纳米线具有更高的比表面积所导致的. 另外研究结果还表明当模拟温度达到某一特定值时,由双原子层组成的Au纳米薄膜能够分裂成一维的纳米线.     

缺陷对单壁碳纳米管熔化与预熔化的影响

利用分子动力学模拟研究了具有几种常见缺陷的单壁碳纳米管的熔化与预熔化性质. 研究结果表明, 类似于纳米颗粒和聚合物, 碳纳米管发生熔化时的Lindemann指数为003, 远低于晶体熔化的判据01—015 使用Lindemann指数, 得出标准碳纳米管的熔化温度为4800K左右, 而带缺陷的碳纳米管的熔化总是从缺陷处开始, 并且缺陷会影响碳纳米管局部的熔化温度, 导致局部预熔化. Stone-Wales缺陷在2600K引起碳纳米管的局部熔化,空位缺陷导致的局部熔化温度在3200K, 而具有硅替位缺陷的碳纳米管在3800K以下具有很好的热稳定性. 关键词： 熔化 预熔化 缺陷 碳纳米管     

Superheating and induced melting at semiconductor interfaces

We present ab initio density-functional simulations of the state of several semiconductor surfaces at temperatures near the bulk melting temperatures. We find that the solid-liquid phase-transition temperature at the surface can be altered via a microscopic (single-monolayer) coating with a different lattice-matched semiconducting material. Our results show that a single-monolayer GaAs coating on a Ge(110) surface above the Ge melting temperature can dramatically reduce the diffusion coefficient of the germanium atoms, going so far as to prevent melting of the bulk layers on the 10 ps time scale. In contrast, a single-monolayer coating of Ge on a GaAs(110) surface introduces defects into the bulk and induces melting of the top layer of GaAs atoms 300 K below the GaAs melting point. To our knowledge, these calculations represent the first ab initio investigation of the superheating and induced melting phenomena.     

Effect of potential energy distribution on the melting of clusters

We find that the potential energy distribution of atoms in clusters can consistently explain many important phenomena related to the phase changes of clusters, such as the nonmonotonic variation of melting temperature with size, the dependence of melting, boiling, and sublimation temperatures on the interatomic potentials, the existence of a surface-melted phase, and the absence of a premelting peak in heat capacity curves. We also find a new type of premelting mechanism in double icosahedral Pd19 clusters, where one of the two internal atoms escapes to the surface at the premelting temperature.     

铂纳米粒子热稳定性的原子级模拟研究

本文采用分子动力学结合嵌入原子多体势,模拟了铂纳米粒子在升温过程中的热稳定性和熔化机制,并利用共近邻分析方法分析了它的微结构演化过程。模拟的结果表明：铂纳米粒子的熔点明显低于体材料的熔点;由于表面层原子的结合力较弱,在升温过程中表面会首先出现预熔;纳米粒子的熔化是从表面层开始的,并随着温度的升高,熔化的表面层会逐渐向内部扩展,最终导致纳米粒子整体转变为液态结构;当温度低于表面预熔温度时,纳米粒子保持良好的晶态结构。     

Melting evolution and diffusion behavior of vanadium nanoparticles

Molecular dynamics calculations have been performed to study the melting evolution, atomic diffusion and vibrational behavior of bcc metal vanadium nanoparticles with the number of atoms ranging from 537 to 28475 (diameters around 2–9 nm). The interactions between atoms are described using an analytic embedded-atom method. The obtained results reveal that the melting temperatures of nanoparticles are inversely proportional to the reciprocal of the nanoparticle size, and are in good agreement with the predictions of the thermodynamic liquid-drop model. The melting process can be described as occurring in two stages, firstly the stepwise premelting of the surface layer with a thickness of 2–3 times the perfect lattice constant, and then the abrupt overall melting of the whole cluster. The heats of fusion of nanoparticles are also inversely proportional to the reciprocal of the nanoparticle size. The diffusion is mainly localized to the surface layer at low temperatures and increases with the reduction of nanoparticle size, with the temperature being held constant. The radial mean square vibration amplitude (RMSVA) is developed to study the anharmonic effect on surface shells.     

Melting of isolated tin nanoparticles

The melting of isolated neutral tin cluster distributions with mean sizes of about 500 atoms has been investigated in a molecular beam experiment by calorimetrically measuring the clusters' formation energies as a function of their internal temperature. For this purpose the possibility to adjust the temperature of the clusters' internal degrees of freedom by means of the temperature of the cluster source's nozzle was exploited. The melting point of the investigated tin clusters was found to be lowered by 125 K and the latent heat of fusion per atom is reduced by 35% compared to bulk tin. The melting behavior of the isolated tin clusters is discussed with respect to the occurrence of surface premelting.