Optimal capping layer thickness for stacked quantum dots

We study the effect of strain on the vertical and lateral self-organization of nanoscale patterns and stacked quantum dots during epitaxial growth. The computational approach is based on the level set method in combination with an atomistic strain code. Strain changes the energetics of microscopic parameters during growth, and thus determines the nucleation sites and the growth of islands and dots. Our results show that strain can lead to vertical alignment as well as lateral organization. Moreover, our simulations suggest that there is an optimal thickness of the capping layer to get the best alignment and most uniform size distribution of stacked quantum dots, and that its variation can be used to control the formation of interesting structures.     

Evaluating the effects of loading parameters on single-crystal slip in tantalum using molecular mechanics

This study is aimed at developing a physics-based crystal plasticity finite element model for body-centred cubic (BCC) metals, through the introduction of atomic-level deformation information from molecular dynamics (MD) investigations of dislocation motion at the onset of plastic flow. In this study, three critical variables governing crystal plasticity mediated by dislocation motion are considered. MD simulations are first performed across a range of finite temperatures up to 600K to quantify the temperature dependence of critical stress required for slip initiation. An important feature of slip in BCC metals is that it is not solely dependent on the Schmid law measure of resolved shear stress, commonly employed in crystal plasticity models. The configuration of a screw dislocation and its subsequent motion is studied under different load orientations to quantify these non-Schmid effects. Finally, the influence of strain rates on thermal activation is studied by inducing higher stresses during activation at higher applied strain rates. Functional dependence of the critical resolved shear stress on temperature, loading orientation and strain rate is determined from the MD simulation results. The functional forms are derived from the thermal activation mechanisms that govern the plastic behaviour and quantification of relevant deformation variables. The resulting physics-based rate-dependent crystal plasticity model is implemented in a crystal plasticity finite element code. Uniaxial simulations reveal orientation-dependent tension–compression asymmetry of yield that more accurately represents single-crystal experimental results than standard models.     

Growth and optical properties of Ge/Si quantum dots formed on patterned SiO2/Si(0 0 1) substrates

Single and stacked layers of Ge/Si quantum dots were grown in SiO₂ windows patterned by electron-beam lithography on oxidized Si (0 0 1) substrates. The growth of a silicon buffer layer prior to Ge deposition is found to be an additional parameter for adjusting the Ge-dot nucleation process. We show that the silicon buffer layer evolves towards [1 1 3]-faceted pyramids, which reduces the area of the topmost (0 0 1) surface available for Ge nucleation. By controlling the top facet area of the Si buffer layers, only one dot per circular window and a high cooperative arrangement of dots on a striped window can be achieved. In stacked layers, the dot homogeneity can be improved through the adjustment of the Ge deposited amount in the upper layers. The optical properties of these structures measured by photoluminescence spectroscopy are also reported. In comparison with self-assembled quantum dots, we observed, both in single and stacked layers, the absence of the wetting-layer component and an energy blue shift, confirming therefore the dot formation by selective growth.     

Brittle and ductile fracture of semiconductor nanowires – molecular dynamics simulations

Fracture of silicon and germanium nanowires in tension at room temperature is studied by molecular dynamics simulations using several interatomic potential models. While some potentials predict brittle fracture initiated by crack nucleation from the surface, most potentials predict ductile fracture initiated by dislocation nucleation and slip. A simple parameter based on the ratio between the ideal tensile strength and the ideal shear strength is found to correlate very well with the observed brittle versus ductile behaviours for all the potentials used in this study. This parameter is then computed by ab initio methods, which predict brittle fracture at room temperature. A brittle-to-ductile transition (BDT) is observed in MD simulations at higher temperature. The BDT mechanism in semiconductor nanowires is different from that in the bulk, due to the lack of a pre-existing macrocrack that is always assumed in bulk BDT models.     

Corroboration of a multiscale approach with all atom calculations in analysis of dislocation nucleation from surface steps

We present a comparative study of the influence of atomic-scale surface steps on dislocation nucleation at crystal surfaces based on an all atom method and a hierarchal multiscale approach. The multiscale approach is based on the variational boundary integral formulation of the Peiersl–Nabarro dislocation model in which interatomic layer potentials derived from atomic calculations of generalized stacking fault energy surfaces are incorporated. We have studied nucleation of screw dislocations in two bcc material systems, molybdenum and tantalum, subjected to simple shear stress. Compared to dislocation nucleation from perfectly flat surfaces, the presence of atomic scale surface steps rapidly reduces the critical stress for dislocation nucleation by almost an order of magnitude as the step height increases. In addition, they may influence the slip planes on which dislocation nucleation occurs. The results of the all atom method and the multiscale approach are in good agreement, even for steps with height of only a single atomic layer. Such corroboration supports the further use of the multiscale approach to study dislocation nucleation phenomena in more realistic geometries of technological importance, which are beyond the reach of all current atom simulations.     

Effect of elastic anisotropy on the strain fields and band edges in stacked InAs/GaAs quantum dot nanostructures

The effect of elastic anisotropy on the strain fields and confinement potentials in InAs/GaAs quantum dot (QD) nanostructures was investigated for an isolated dot and a stacked multi-layer dots using finite element analysis and model solid theory. The assumption of isotropy tends to underestimate especially hydrostatic strain that is known to modify confinement potentials in conduction band. Consideration of anisotropy results in a wider band gap and shallower potential well as compared with the isotropic model. Since the band gap and potential well depth would be related to opto-electronic properties of quantum dot systems via quantum mechanical effects, it is suggested that consideration of elastic anisotropy in the calculation of strains and band structures is necessary for the design of QD-based opto-electronic devices.     

The influences of thickness of spacing layer and the elastic anisotropy on the strain fields and band edges of InAs/GaAs conical shaped quantum dots

Based on the continuum elastic theory, this paper presents a finite element analysis to investigate the influences of elastic anisotropy and thickness of spacing layer on the strain field distribution and band edges (both conduction band and valence band) of the InAs/GaAs conical shaped quantum dots. To illustrate these effects, we give detailed comparisons with the circumstances of isolated and stacking quantum dot for both anisotropic and isotropic elastic characteristics. The results show that, in realistic materials design and theoretical predication performances of the optoelectronic devices, both the elastic anisotropy and thickness of the spacing layer of stacked quantum dot should be taken into consideration.     

带有InGaAs覆盖层的InAs量子点红外探测器材料的发光与光电响应

利用分子束外延技术(MBE),在GaAs(001)衬底上自组织生长了不同结构的InAs量子点样品,并制备了量子点红外探测器件。利用原子力显微镜(AFM)和光致发光(PL)光谱研究了量子点的表面结构、形貌和光学性质。渐变InGaAs层的插入有效地释放了InAs量子点所受的应力,抑制了量子点中In组分的偏析,提高了外延层的生长质量,降低了势垒高度,使InAs量子点荧光波长红移。伏安特性曲线和光电流(PC)谱结果表明,生长条件的优化提高了器件的红外响应,具有组分渐变的InGaAs层的探测器响应波长发生明显红移。     

高压下液态硝基甲烷的分子动力学模拟

 对高压下液态硝基甲烷的性质进行经典和基于第一性原理计算的Car-Parrinello分子动力学（CPMD）模拟。利用经典势的分子动力学（MD）模拟研究了高压压缩状态下液态硝基甲烷的结构和热力学性质,得到了高达14.2 GPa压力下的理论Hugoniot数据。对于一些热力学函数,如总能和粒子速度,经典势模拟给出了很好的总趋势,基本特征和实验观测一致。但是在给定的密度下,经典模拟预言的Hugoniot压力偏高。在几个选定的密度下,进行了CPMD模拟,得到了二体相关函数、速度自相关函数、振动光谱和其它的热力学性质,并与经典模拟结果进行了比较。对二体相关函数的分析表明经典势的短程部分的刚性可能太强,从而导致了比实验值高的理论压力值。对于某些二体相关函数,CPMD模拟和经典模拟结果差别很大,可以归结为量子效应。当压力增高时,量子模拟得到的振动光谱向高频部分移动的现象与实验观测相符合。     

Brittle-ductile behavior in 3D iron crystals

We present large scale molecular dynamic (MD) simulations in bcc iron containing a relatively long Griffith crack loaded in mode I at a temperature of K and 300 K. We use N-body potentials of Finnis-Sinclair type. The paper also includes a stress analysis performed in the framework of anisotropic fracture mechanics and on the atomic level as well. It enables us to understand why at 0 K brittle fracture in MD is detected, while at 300 K ductile behavior at the crack front in MD is monitored, starting from the free sample surface.     

Simulation of screw dislocation motion in iron by molecular dynamics simulations

Molecular dynamics (MD) simulations are used to investigate the response of a/2<111> screw dislocation in iron submitted to pure shear strain. The dislocation glides and remains in a (110) plane; the motion occurs exclusively through the nucleation and propagation of double kinks. The critical stress is calculated as a function of the temperature. A new method is developed and used to determine the activation energy of the double kink mechanism from MD simulations. It is shown that the differences between experimental and simulation conditions lead to a significant difference in activation energy. These differences are explained, and the method developed provides the link between MD and mesoscopic simulations.     

Regular array of InGaAs quantum dots with 100-nm-periodicity formed on patterned GaAs substrates

Regular arrays of InGaAs quantum dots (QDs) with a 100-nm-periodicity have been successfully fabricated by controlling the nucleation sites on artificially prepared nano-hole arrays. The nucleation probability of a single QD at each nano-hole reached 100% by depositing InGaAs at low temperature and subsequent annealing. Four InGaAs QD layers were vertically stacked while conserving the regularity, and the stacked QD array has shown a clear photoluminescence peak at room temperature. We discuss the effects of several growth conditions on the nucleation probability of QDs.     

Surface evolution and three-dimensional shape changes of SiGe/Si(0 0 1) islands during capping at various temperatures

The authors use a combination of atomic force microscopy and selective wet chemical etching of the Si capping layer to investigate both the surface and the three-dimensional SiGe/Si(0 0 1) island shape changes during capping at various temperatures. Different evolution paths are identified depending on the capping temperature. During the early stages of Si overgrowth at 450 °C, a moderate SiGe alloying occurs near the island apex. In the later stages, island burying begins through lateral growth of pyramid-like structures, which consist of pure Si. A comparison with previous overgrowth studies allows us to clarify the role of the initial island size in determining the surface evolution above buried islands. Island dissolution with material transfer to the wetting layer dominates upon capping at 580 °C. Finally, when the temperature during growth and capping is identical, the islands become flatter and wider indicating that the system starts to evolve towards an energetically preferred SiGe quantum well.     

The bridging scale for two-dimensional atomistic/continuum coupling

In this paper, we present all necessary generalisations to extend the bridging scale, a finite-temperature multiple scale method which couples molecular dynamics (MD) and finite element (FE) simulations, to two dimensions. The crucial development is a numerical treatment of the boundary condition acting upon the reduced atomistic system, as such boundary conditions are analytically intractable beyond simple one-dimension systems. The approach presented in this paper offers distinct advantages compared to previous works, specifically the compact size of the resulting time history kernel, and the fact that the time history kernel can be calculated using an automated numerical procedure for arbitrary multi-dimensional lattice structures and interatomic potentials. We demonstrate the truly two-way nature of the coupled FE and reduced MD equations of motion via two example problems, wave propagation and dynamic crack propagation. Finally, we compare both problems to benchmark full MD simulations to validate the accuracy and efficiency of the proposed method.     

Fabrication of quantum wires by selective intermixing induced in GaAs/AlGaAs quantum well heterostructures by SiO2 capping and subsequent annealing

Results are presented demonstrating that selective intermixing of GaAs/AlGaAs quantum well heterostructures by SiO₂ capping and subsequent annealing can be spatially localized with a length scale compatible with the observation of lateral quantum confinement effects. Patterning of a 400 nm-thick SiO₂ encapsulation layer deposited by rapid thermal chemical vapor deposition into arrays of wires was performed using high resolution electron beam lithography and subsequent reactive ion etching. After high temperature (850°C) annealing, photoluminescence experiments indicate the creation of double barrier quantum wires when small trenches (< 100 nm) are etched in the SiO₂ film at a period greater than 800 nm. Signatures of the formation of one-dimensional subbands are observed both in photoluminescence excitation spectroscopy and linear polarization anisotropy analysis. A mechanism involving the ability of the stress field generated during annealing at the SiO₂ film edges to pilot the diffusion of the excess gallium vacancies which are responsible for the enhanced interdiffusion under SiO₂ is suggested to account for the high lateral selectivity achievable with this novel process.     

InAs SELF-ASSEMBLED NANOSTRUCTURES GROWN ON InP(001)

The 6-period stacked layers of self-assembled InAs quasi-quantum wires(qQWRs) and quantum dots(QDs) embedded into InAlAs on InP(001) substrates have been prepared by solid molecular beam epitaxy. The structures are characterized by atomic force microscopy(AFM) and transmission electron microscopy(TEM). From AFM we have observed for the first time that InAs qQWRs and QDs coexist, and we explained this phenomenon from the view of the energy related to the islands. Cross-sectional TEM shows that InAs qQWRs are vertically aligned every other layer along the growth direction [001], which disagrees with conventional vertical self-alignment of InAs QDs on GaAs substrate.     

Interwire element of an impurity spectral function in coupled asymmetric quantum wires

We calculate the interwire element of the impurity spectral function in coupled double quantum wires at finite temperatures. Simple anisotropy in the direction perpendicular to the wires gives rise to this element, which is responsible for tunneling-induced effects. We find interwire particle–hole (single-particle) excitations contributing to the total impurity spectral function for temperatures up to 20 K.     

Dislocation nucleation from symmetric tilt grain boundaries in body-centered cubic vanadium

We perform molecular dynamics (MD) simulations with two interatomic potentials to study dislocation nucleation from six symmetric tilt grain boundaries (GB) using bicrystal models in body-centered cubic vanadium. The influences of the misorientation angle are explored in the context of activated slip systems, critical resolved shear stress (CRSS), and GB energy. It is found that for four GBs, the activated slip systems are not those with the highest Schmid factor, i.e., the Schmid law breaks down. For all misorientation angles, the bicrystal is associated with a lower CRSS than their single crystalline counterparts. Moreover, the GB energy decreases in compressive loading at the yield point with respect to the undeformed configuration, in contrast to tensile loading.     

The melting mechanism in binary Pd0.25Ni0.75 nanoparticles: molecular dynamics simulations

The melting mechanism for Pd_0.25Ni_0.75 alloy nanoparticles (NPs) was investigated using molecular dynamics (MD) simulations with quantum Sutton-Chen many-body potentials. NPs of six different sizes ranging from 682 to 22,242 atoms were studied to observe the effect of size on the melting point. The melting temperatures of the NPs were estimated by following the changes in both the thermodynamic and structural quantities such as the total energy, heat capacity and Lindemann index. We also used a thermodynamics model to better estimate the melting point and to check the accuracy of MD simulations. We observed that the melting points of the NPs decreased as their sizes decreased. Although the MD simulations for the bulk system yielded higher melting temperatures because of the lack of a seed for the liquid phase, the melting temperatures determined for both the bulk material and the NPs are in good agreement with those predicted from the thermodynamics model. The melting mechanism proceeds in two steps: firstly, a liquid-like shell is formed in the outer regions of the NP with increasing temperature. The thickness of the liquid-like shell increases with increasing temperature until the shell reaches a critical thickness. Then, the entire Pd–Ni NP including core-related solid-like regions melts at once.     

微堆层绝缘子的研制与初步实验研究

 为发展新型介质壁加速器技术,研制了微堆层绝缘子并开展了初步的实验研究。利用有限元及粒子模拟方法,理论计算了微堆层绝缘子的沿面电场分布及电子运动轨迹,提出微堆层绝缘子的优化设计方案;采用高温层压的方法,研制出以聚全氟乙丙烯薄膜为介质层、不锈钢膜为金属层的微堆层绝缘子试样,并初步开展了纳秒脉冲下微堆层绝缘子的真空沿面闪络实验。研究结果表明：微堆层绝缘子具有良好的真空沿面闪络性能,其闪络场强可达180 kV/cm。