相关论文: Atomistic Aspects of Diffusion and Growth on the S…
We present here a summary of some recent techniques used for atomistic studies of thin film growth and morphological evolution. Specific attention is given to a new kinetic Monte Carlo technique in which the usage of unique labeling schemes…
We performed classical molecular dynamics simulations to investigate, from an atomistic point of view, the formation of dislocations during the epitaxial growth of Ge on Si. We show that simulations at 900 and 1000 K with deposition rates…
A continuum model for growth of solids is developed, considering adatom deposition, surface diffusion, and configuration dependent incorporation rate. For amorphous solids it is related to surface energy densities. The high adatom density…
When thin films are grown on a substrate by chemical vapor deposition, the evolution of the first deposited layers may be described, on mesoscopic scales, by dynamical models of the reaction-diffusion type. For monoatomic layers, such…
Amorphous silicon films prepared by electron beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si…
We study the three-dimensional structure formation when atoms are deposited onto a substrate with a decagonal quasicrystalline order. Molecular-dynamicscalculations show that the adsorbate layer consists of ordered nano-scale domains with…
Understanding and control of cluster and thin film growth on solid surfaces is a subject of intensive research to develop nanomaterials with new physical properties. In this Colloquium we review basic theoretical concepts to describe…
We study the effects of time-dependent substrate/film temperature in the deposition of a mesoscopically thick film using a statistical model that accounts for diffusion of adatoms without lateral neighbors whose coefficients depend on an…
Understanding the growth of organic semi-conducting molecules with shape anisotropy is of high relevance to the processing of optoelectronic devices. This work provides insight into the growth of thin films of the prototypical rodlike…
Controlling the growth kinetics from the vapor phase has been a powerful paradigm enabling a variety of metastable epitaxial semiconductors such as Sn-containing group IV semiconductors (Si)GeSn. In addition to its importance for emerging…
This dissertation addresses two aspects of the theory and simulation of stress-diffusion coupling in semiconductors. The first part is a study of the role of kinetics in the formation of pits in stressed thin films. The second part…
We use density-functional theory to describe the initial stages of Fe film growth on GaAs(001), focusing on the interplay between chemistry and magnetism at the interface. Four features appear to be generic: (1) At submonolayer coverages, a…
Thin film coatings have been essential in development of several micro and nano-scale devices. To realize thin film coatings various deposition techniques are employed, each yielding surface morphologies with different characteristics of…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
We present a joint experimental and theoretical determination of structures of Ag adatoms on the Ge(111) surface using low energy electron diffraction, low energy electron microscopy, scanning tunneling microscopy, and density functional…
Growth of atomic indium chains - 1D islands - on the Si(100)-2x1 surface was observed by scanning tunneling microscopy (STM) at room temperature and simulated by means of a kinetic Monte Carlo method. Density of indium islands and island…
We investigated the initial growth of TiTe$_2$ on Au(111) from sub-monolayer to multi-layer coverage by scanning tunneling microscopy (STM), low-energy electron diffraction intensity analysis (LEED-IV), and density functional theory (DFT).…
Today the study of two-dimensional (2D) materials has become one of the key objectives of materials science. Unlike their three-dimensional counterparts, 2D materials can simultaneously demonstrate unique transport and mechanical properties…
Electronic and atomic structures of the clean, and As and Te covered Si(211) surface are studied using pseudopotential density functional method. The clean surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable…
Surface phenomena are increasingly becoming important in exploring nanoscale materials growth and characterization. Consequently, the need for atomistic based simulations is increasing. Nevertheless, relying entirely on quantum mechanical…