Regimes of Precursor-Mediated Epitaxial Growth

A discussion of epitaxial growth is presented for those situations (OMVPE, CBE, ALE, MOMBE, GSMBE, etc.) when the kinetics of surface processes associated with molecular precursors may be rate limiting. Emphasis is placed on the identification of various {\it characteristic length scales} associated with the surface processes. Study of the relative magnitudes of these lengths permits one to identify regimes of qualitatively different growth kinetics as a function of temperature and deposition flux. The approach is illustrated with a simple model which takes account of deposition, diffusion, desorption, dissociation, and step incorporation of a single precursor species, as well as the usual processes of atomic diffusion and step incorporation. Experimental implications are discussed in some detail.Comment: 10 pages, 2 figure

X-ray absorption spectra at the Ca-L2,3_{2,3}-edge calculated within multi-channel multiple scattering theory

We report a new theoretical method for X-ray absorption spectroscopy (XAS) in condensed matter which is based on the multi-channel multiple scattering theory of Natoli et al. and the eigen-channel R-matrix method. While the highly flexible real-space multiple scattering (RSMS) method guarantees a precise description of the single-electron part of the problem, multiplet-like electron correlation effects between the photo-electron and localized electrons can be taken account for in a configuration interaction scheme. For the case where correlation effects are limited to the absorber atom, a technique for the solution of the equations is devised, which requires only little more computation time than the normal RSMS method for XAS. The new method is described and an application to XAS at the Ca $L_{2,3}$-edge in bulk Ca, CaO and CaF$_2$ is presented.Comment: 10 pages, 4 figures, submitted to Phys. Rev.

Noise-assisted Mound Coarsening in Epitaxial Growth

We propose deposition noise to be an important factor in unstable epitaxial growth of thin films. Our analysis yields a geometrical relation H=(RWL)^2 between the typical mound height W, mound size L, and the film thickness H. Simulations of realistic systems show that the parameter R is a characteristic of the growth conditions, and generally lies in the range 0.2-0.7. The constancy of R in late-stage coarsening yields a scaling relation between the coarsening exponent 1/z and the mound height exponent \beta which, in the case of saturated mound slope, gives \beta = 1/z = 1/4.Comment: 4 pages, RevTex Macros, 3 eps figure

Kinetic Monte Carlo simulations inspired by epitaxial graphene growth

Graphene, a flat monolayer of carbon atoms packed tightly into a two dimensional hexagonal lattice, has unusual electronic properties which have many promising nanoelectronic applications. Recent Low Energy Electron Microscopy (LEEM) experiments show that the step edge velocity of epitaxially grown 2D graphene islands on Ru(0001) varies with the fifth power of the supersaturation of carbon adatoms. This suggests that graphene islands grow by the addition of clusters of five atoms rather than by the usual mechanism of single adatom attachment. We have carried out Kinetic Monte Carlo (KMC) simulations in order to further investigate the general scenario of epitaxial growth by the attachment of mobile clusters of atoms. We did not seek to directly replicate the Gr/Ru(0001) system but instead considered a model involving mobile tetramers of atoms on a square lattice. Our results show that the energy barrier for tetramer break up and the number of tetramers that must collide in order to nucleate an immobile island are the important parameters for determining whether, as in the Gr/Ru(0001) system, the adatom density at the onset of island nucleation is an increasing function of temperature. A relatively large energy barrier for adatom attachment to islands is required in order for our model to produce an equilibrium adatom density that is a large fraction of the nucleation density. A large energy barrier for tetramer attachment to islands is also needed for the island density to dramatically decrease with increasing temperature. We show that islands grow with a velocity that varies with the fourth power of the supersaturation of adatoms when tetramer attachment is the dominant process for island growth

Phase-field-crystal modeling of the (2x1)-(1x1) phase-transitions of Si(001) and Ge(001) surfaces

We propose a two-dimensional phase-field-crystal model for the (2$\times$1)-(1$\times$1) phase transitions of Si(001) and Ge(001) surfaces. The dimerization in the 2$\times$1 phase is described with a phase-field-crystal variable which is determined by solving an evolution equation derived from the free energy. Simulated periodic arrays of dimerization variable is consistent with scanning-tunnelling-microscopy images of the two dimerized surfaces. Calculated temperature dependence of the dimerization parameter indicates that normal dimers and broken ones coexist between the temperatures describing the charactristic temperature width of the phase-transition, $T_L$ and $T_H$, and a first-order phase transition takes place at a temperature between them. The dimerization over the whole temperature is determined. These results are in agreement with experiment. This phase-field-crystal approach is applicable to phase-transitions of other reconstructed surface phases, especially semiconductor $n\times$1 reconstructed surface phases.Comment: 10 pages with 4 figures include