Growth of strained semiconductors can lead to self-assembly of interesting structures such as quantum dots. Simulation of this growth requires an accurate and efficient model for the interactions of lattice mismatched materials. We present a potential for calculating the bond energies in a diamond-like crystal of silicon and germanium. With this potential we predict the strain profiles in an embedded quantum dot and discuss the mechanisms of island formation.

Low energy plasma enhanced chemical vapour deposition (LEPECVD) is a deposition technique developed for the epitaxy of Si and SiGe at ultra-high deposition rates. Due to a high current plasma discharge composed of low energy particles, a high plasma enhancement can be obtained without any accompanying plasma induced damage of the wafer surface. The most important application of LEPECVD so far is for compositionally graded relaxed SiGe buffer layers. Such relaxed buffer layers are demonstrated with end composition up to pure Ge and with a growth time below 1 hour. A p-type hetero-MOSFET formed in a SiGe channel compressively strained to a Si0.5Ge0.5 relaxed buffer layer, is demonstrated as one example where the high growth rates of LEPECVD allows the synthesis of devices which cannot be produced with an acceptable throughput with conventional deposition methods. The room temperature effective hole mobility of 760 cm2/Vs obtained on such devices demonstrates a high structural and electrical quality of the LEPECVD material.

STM analysis of thin copper films grown on Cu(111) and Cu(100) at room temperature using hyperthermal ions reveals several morphological features not present in thermally grown films. Hyperthermal deposition of thin films has become a popular industrial technique due to observed decreases in film roughness and stress with increased grain sizes, but the link between incidence energy and these properties is poorly understood. Using a sophisticated molecular dynamics (MD) simulation, morphologies observed in experimentally grown films are correlated with the activation of hyperthermal atomistic mechanisms in the MD. Previous work has provided strong evidence for activation of adatom-vacancy pair production near 20 eV on Cu(111). Evidence will be presented here for the activation of sputter erosion near 40 eV. A proposal for quantifying the effect of energy on nucleation density by modifying the flux term in mean field nucleation theory will be presented. Other processes which directly contribute to smooth growth, such as atomic insertion near 10eV, have been proposed but are more difficult to correlate with the data due to their subtle morphological signatures.

The stress-velocity relation of a single dislocation moving in a 2-D lattice has been studied using interactive molecular dynamic simulations. A hybrid interatomic model potential which couples Lennard-Jones(LJ) potential and the Embedded Atom Model (EAM) potential, is used to include radial and many body interactions. Both parts are assembled by a parameter so that the potential can be changed to describe a pure radial interaction to a strong many body interaction in a continuous way. Setting up a constant-stress scenario, the movement of a single dislocation is tracked from zero velocity state, up to a terminal velocity state. The external stress vs. terminal velocity curves have been obtained in the subsonic regime for different values of the coupling parameter. Non-linear relations are found velocity regime 0.1ct to 0.6ct, where Ct is the transverse speed of sound. Results have been analyzed using an augmented Peierls model to seek the connection between atomic scale, continuum variables and the limiting speed of dislocations

The analysis of RHEED diffraction peaks during two-dimensional (2D) pseudomorphic epitaxial growth leads to the well known RHEED oscillations but also to diffraction peak width and in-plane lattice spacing oscillations. These behaviors are evidenced in several metallic A/B systems in this paper. As in-plane lattice spacing oscillations are assumed to be due to elastic relaxation at the edge of the 2D Islands, we try to correlate the amplitude of the detected effect with the misfit. The width oscillations are assumed to be due to the scattering coming from islands. We actually show that the full width at half maximum (FWHM) at half coverage allows us to get a correct estimation of the nucleation density. We thus show experimentally that the in-plane lattice spacing oscillations amplitude depends on the nucleation density determined using FWHM measurements. Finally, a theoretical justification allows us to show that this amplitude also depends on the Young modulus ratio of both B and A layers.

Motivated by the work of Li et al. [1], we have studied the strain induced morphological instability at the submonolayer coverage stage of heteroepitaxial growth on a vicinal substrate with regularly spaced steps. We have performed a linear stability analysis and determined for which conditions of coverage a flat front is unstable and for which conditions it is stable. For low coverages the instability will cause the front to break in an array of islands. Assuming that the fastest growing mode of the instability determines the properties of the array, we make an estimation of the islands sizes and aspect ratios as well as an estimation of the separation length between islands of the array formed when the dominant mechanism for transport of matter is diffusion of particles along the growing front. These estimations are given as functions of the terrace width and coverage. Since these ones are experimentally controllable parameters, our results could be used to tailor the spontaneous formation of quantum nanostructures.

CaF2 films with thicknesses in the monolayer range (<20 Å) were grown on Si(111) by evaporation from a CaF2 source at UHV conditions. They were characterized ex-situ by Heavy-Ion Elastic Recoil Detection Analysis (HI-ERDA), RBS/Channeling, X-ray Photoelectron Spectroscopy (XPS) and Atomic Force Microscopy (AFM). The F/Ca ratio of the films was found to depend on the growth temperature Ts and to deviate appreciably from the stoichiometric composition (F/Ca=2). Due to an interface reaction which leads to a CaF-interface layer a change from polycrystalline to epitaxial growth occurs at Ts=450°C. At higher temperature film growth started with a closed layer of CaF on top of which CaF2 layers with an increasing fraction of pinholes were formed. By means of a two-step process at different temperatures, the amount of pinholes could be strongly reduced. It was found, that buffer layers of CaF2 with a CaF interface layer introduced in Au/p-Si contacts enhance the barrier height by as much as 0.36eV to values of 0.64eV.

We have investigated the shapes, thickness, density, composition, and quality of Ge/Si(001) islands grown by solid source molecular beam epitaxy in ultra high vacuum conditions. Nano crystals were formed by means of the Stranski-Krastanow “self assembly” growth mechanism. 5 nm of Ge were deposited on Si(001) substrates, at 500 °C, with deposition rate of 0.5 nm/min. Atomic force microscope measurements reveal islands of various sizes, ranging from 60 nm to 700 nm in diameter. Islands' density found to be correlated with their sizes, with denser areas containing mostly islands of the smaller sizes. Micro Raman spectroscopy, with probing spot of about 0.7 µm diameter, has been used to study the composition, thickness and crystalline quality of the islands. Data were taken at various points on the sample distinguishing between various islands' types. Combined analysis of Raman spectra and the micrographs reveal low amount of alloying (less than 30%) in all types of islands, with the larger islands showing the more amount of intermixing. High crystalline quality of the layers within the islands suggests negligible amount of dislocations.

The surface morphology near the onset of 3D roughening of In0.27Ga0.73As/GaAs films was investigated for films both immediately after growth and after annealing. As expected, 3D island nucleation coincides with the onset of strain relaxation at a critical thickness hc. As strain relaxation continues, pits form adjacent to 3D islands. The onset of the pit formation depends on the growth conditions, including the growth temperature and As overpressure, and the areal coverage of 3D islands. On average, pits form only after the area coverage of islands reaches ~50%. The islands and pits coalesce into ripple arrays as the film thickness increases. Films below and above the critical thickness for 3D roughening were annealed to study the stability of islands and pits. For films with thicknesses below hc, initially smooth surfaces evolve into islanded morphologies upon annealing. For films grown above hc which have both islands and pits on the surface, both islands and pits grow and coalesce during annealing. These results suggest that pit formation is favored, but it requires a minimum island coverage and/or wetting layer thickness in order to nucleate.

Two different short period superlattice (SPS) structures with nominally equivalent lattice mismatch, InAs/AlAs and InAs/GaAs are examined using in situ scanning tunneling microscopy (STM). Depending upon the growth conditions, the composition of the InAs/AlAs SPS structure can be either homogeneous or modulated in the lateral direction. Distinct periodic structures are clearly visible in images of the modulated SPS while no periodicity is observed in the homogeneous SPS. For a 30 period SPS consisting of 2 monolayers of AlAs and 2 monolayers of InAs we observe structures 20 nm in size with an average spacing of ∼25 nm in orthogonal directions, which is approximately the same length scale as the composition modulation. Despite the nominally equivalent lattice mismatch, the InAs/GaAs SPS structures are quite different. Some degree of modulation is always observed in these structures. Homogeneous structures are not observed. For the modulated SPS structures, scanning tunneling spectroscopy can be used to characterize the chemical profile.

GaAs saturable absorber materials are used in ultrafast nonlinear optics to obtain all-optical switching in optoelectronic devices. They are introduced to semiconductor saturable absorber mirrors (SESAMs) for the generation of ultrashort laser pulses. GaAs is grown on CaF2 by molecular beam epitaxy to fabricate devices, which provide a large high reflection bandwidth. The CaF2 surface was exposed to high- and low-energy electron irradiation before and during growth to increase the surface free energy for the subsequent GaAs overgrowth. A three-layer GaAs/ fluoride device was designed and fabricated to study the impact of the electron exposure on the growth mode and the surface roughness. The surface morphology of an optoelectronic device can cause nonsaturable losses, which degrade the device performance. Therefore, the effect of the electron exposure of the CaF2 layer on the surface roughness of the device was studied by atomic force microscopy. Measurements of the scattered light from the device surface allowed for a quantitative analysis of the nonsaturable losses attributed to the surface morphology of the device.

In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have studied the dependence of the nucleation thresholds on the basic parameters of the crystals, such as the amount of mismatch and the system temperature. These studies have been carried out by using the simulation code with a graphical user interface developed at our laboratory. This on-line simulation system produces a real time interactive visualization of the 3-D Molecular Dynamics model. Furthermore, it detects the presence of dislocations and tracks them by an algorithm based on potential energy mapping.

We construct a 3D model for coherent island formation by (i) using a novel 3D strain tensor to account for bulk strains and (ii) representing adatom di.usion as an external field that perturbs an otherwise. at strained layer. Equilibrium shapes of coherent islands and wetting layer thickness are obtained. Coherently compressed layers are typically unstable, but become stable in tension. Comparisons with Si1-xGex/Si(001) and Si0.5Ge0.5/Si1-xGex(001) layers are discussed.

We examine a class of step ow models of epitaxial growth obtained from a Burton-Cabrera-Frank (BCF) type approach in one space dimension. ur goal is to derive a consistent contin uummodel for the ev olutionof the lm surface. Away from peaks and valleys, the surface height solves a Hamilton- acobi equation (H E). he peaks are free boundaries for this H E. heir evolution must be speci ed by boundary conditions re ecting the microscopic physics of nucleation. e investigate this boundary condition by numerical simulation of the step ow dynamics using a simple n ucleationlaw. ur results rev ealthe presence of sp ecial structures in the pro le near a peak; we discuss the relationship between these structures and the contin uumequation. e further address the importance of ev aporationfor matching the local behavior near the peak to the solution of the contin uum equation.

The deposition process of epitaxial layers is simulated by the method of molecular dynamics. The interaction forces between atoms are calculated using the Stillinger-Weber potential. Before the deposition of atoms, the substrate is equilibrated at a specified temperature. Atoms with identical initial velocities and with initial coordinates selected at random in the plane parallel to the growth surface arrive at the substrate to form an overlayer. During the deposition, the lower part of the substrate is held at an initially specified temperature by velocity scaling. How the growth morphology of an overlayer is influenced by the substrate temperature is investigated in connection with the behavior of deposited atoms.

The highly strained interfacial structure and reaction of Co on Si(111) in the initial growth stage was studied by in-situ surface x-ray scattering. Co was deposited on Si(111) – (7×7) reconstruction by electron beam evaporation in ultra high vacuum. Our study reveals that the interfacial layer, formed by the reaction of Co with Si in the initial growth stage at room temperature, is a silicide layer with stoichiometry of Co2Si. The interfacial silicide layer is a commensurate phase of pseudohexagonal Co2Si, which shows a significant local atomic displacements imposed by Si substrate. The intensity oscillations at the anti-Bragg position with Co coverage show that a layer-by-layer consumption of silicon substrate occurs for the first 15 monolayers (ML) of Co deposited.

Lattice mismatch strain between films and substrates causes stresses in each and degrades the film quality. Compliant substrates can decrease the stresses and dislocation density in the film. A particular type of compliant substrate, which consists of a thin template, a handle wafer and a glass interlayer, is discussed here. Three-dimensional axisymmetric finite element models were developed to simulate the film-substrate structure and analyze stress generation and relaxation. The materials of film and template were considered as elastic but the glass interlayer was viscoelastic at the film growth temperature. Factors affecting stress generation and relaxation are reported.

For studying systems with a cubic anisotropy in interfacial energy σ, we extend the CahnHilliard model by including in it a fourth rank term, which leads to an additional linear term in the evolution equation for the composition field. It also leads to an orientation-dependent effective fourth rank coeficient γ(hkl) in the governing equation for the one-dimensional composition profile across a planar interface. The main effect of a non-negative γ(hkl) is to increase both σ and interfacial width w, each of which, upon suitable scaling, is related to γ(hkl) through a universal scaling function. The anisotropy in the interfacial energy can be large enough to give rise to corners in the Wulff shapes in two dimensions. In particles of finite sizes, the corners get rounded, and their shapes tend towards the Wulff shape with increasing particle size. In the study of unmixing of concentrated alloys, the anisotropy nt only leads to non-spherical particle shapes, but also to strongly elongated morphologies.

Stressor-controlled epitaxy has been proposed as an efficient method of CdSe quantum dot fabrication. The studies are performed on a type-II CdSe/BeTe system, where CdTe and BeSe inteface bonds play a role of intrinsic stressors. Predeposition of ~0.2 ML CdTe stressor ( Δ a/a= +15%), corresponding to a local maximum of RHEED specular spot intensity, appears to induce variation of stress field across the BeTe surface, caused by alternating regions with CdTe and BeSe bonds. It results in preferential nucleation of regularly arranged CdSe QDs at the BeSe sites with the following vertical chess-ordering in the CdSe/BeTe multilayers. The structures demonstrate bright up to RT PL in the 1.9-2.1 eV range and strong in-plane PL anisotropy related to non-equivalent bottom and top CdSe QD interfaces having estimated from x-ray diffraction total concentrations of CdTe and BeSe bonds of 0.3-0.4 and 0.6-0.7 ML, respectively.

The deposition of AlGaAs in the presence of HCl was investigated at the macroscopic and mesoscopic scales. Fluid dynamics simulations were first performed in order to study the dependence of the deposition rate on the operating conditions. Unknown gas phase and surface kinetic parameters were estimated by quantum chemistry and transition state computations. The fluxes of all species to the surface were thus computed and provided the input to a kinetic Monte Carlo model used to investigate the morphology evolution of the film.