Kinetic Monte Carlo simulations of Si/Si(111)7×7 homoepitaxy

Kinetic processes that influence epitaxial growth of thin films are being more and more explored. Recent observations of growth on reconstructed surfaces suggested that material attachment to existing islands may be hindered by a barrier to attachment. We present a kinetic Monte Carlo model of Si/Si(111)7×7 homoepitaxy with the barrier to attachment implemented. We show that this model successfully reproduces available experimental results obtained during initial stages of growth and during surface relaxation. We show that the high scaling exponents experimentally observed are due to specific growth kinetics of the Si/Si(111)7×7 system. Presented at the VIII-th Symposium on Surface Physics, Třešt’ Castle, Czech Republic, June 28 – July 2, 1999. This work was supported by the Grant Agency of the Czech Republic, project GAČR 202/97/1109 and by the Volkswagen Stiftung.     

Adsorption of Perylene on Si(111)(7×7)

We investigate the adsorption of organic molecular semiconductor perylene on(7 × 7) reconstructed Si(111)surface by ultraviolet photoemission spectroscopy.It is observed that seven features that derive from the organic material are located at 0.71,2.24,4.0,5.9,7.46,8.65 and 9.95 eV in binding energy.The theoretical calculation results reveal the most stable adsorption geometry of organic molecule perylene on Si(111)(7 × 7) substrates is at the beginning of deposition.     

STM study of nucleation of Ag on Si(111)−(7 × 7) surface

Initial stages of Ag on Si(111)−(7 × 7) surface nucleation were studied at submonolayer coverage. Samples were prepared by thermal evaporation of Ag from tungsten wire under UHV conditions (p<2.5 × 10⁻⁸ Pa). Various deposition rates (0.002–0.1 ML s⁻¹) were used to prepare Ag island films with coverages (0.002–2) ML (1 ML ≈ 7.58 × 10¹⁴ atoms cm⁻²) at room temperature. We observed preferential growth on faulted half unit cells (F cells). At constant coverage both the island density and ratio of occupied F and U (unfaulted) cells are independent of the deposition rate, which is an evidence for dominant influence of substrate structure. The preference of nucleation in the F cells against U cells decreases with the coverage until the ratio is 1:1 for 1 ML Ag film. We have observed that presence of an Ag island in any type of the half unit cell (F or U) considerably reduces nucleation probability in neighbouring cells. This results in forming of structural patterns observed among randomly grown Ag-islands which is a new feature found for Ag/Si(111)−(7 × 7) system. Presented at the VIII-th Symposium on Surface Physics, Třešt’ Castle, Czech Republic, June 28 – July 2, 1999. This work was supported by the Grant Agency of Charles University — projects GAUK 34/97 and 147/99, by the Grant Agency of Czech Republic — project GAČR 202/97/1109 and by the Ministry of Education grant VS 97116.     

Continuous-time observation of pseudo-vacancy diffusion at Si(111)-7 × 7 surfaces

Scanning tunneling microscopy (STM) is used to study surface diffusion of a special type of point defects at Si(111)-7 × 7 surfaces. These defects survive even after annealing up to 1250°C. They appear darker than Si adatoms at the tunneling biases ranging from −3 to +3 V, but they are not true vacancies. We found that these vacancy-like defects (hereafter, we refer to them as pseudo-vacancies) are not caused by adsorption of major contaminants in the vacuum chamber, nor by dopants. We also observed migration of pseudo-vacancies between nearest neighboring Si adatom sites at temperatures above 500°C. Most of the jumps are within a half of the 7 × 7 unit cell. Thousands of STM images were recorded from 520 to 610°C and the activation energies and frequency factors were determined. Varying the tunneling current produces almost no effect on the diffusion, but varying the scanning speed produces a small effect.     

Atomic geometry of Si(111) 7×7 by dynamical low-energy electron diffraction

A complete determination of individual atomic coordinates for the Si(111) 7×7 surface has been carried out by dynamical low-energy electron diffraction. The dimer-adatom-stacking fault (DAS) model, after large vertical and lateral relaxations, was found to produce calculated spectra in remarkably good agreement with the data. Atoms in the faulted half of the unit cell are raised from those of the unfaulted half. Adatoms at corner sites are higher than those at center sites.     

Influence of the Si(111)-7×7 surface reconstruction on the diffusion of strontium atoms

The diffusion of strontium atoms on the Si(111) surface at room temperature has been investigated using scanning tunnel microscopy and simulation carried out in terms of the density functional theory and the Monte Carlo method. It has been found that the reconstruction of a clean silicon surface with a 7 × 7 structure has a profound effect on the diffusion process. The average velocity of motion of a strontium atom in a unit cell of the 7 × 7 structure has been calculated. The main diffusion paths of a strontium atom and the corresponding activation energies have been determined. It has been demonstrated that the formation of scanning tunnel microscope images of the Si(111)-7 × 7 surface with adsorbed strontium atoms is significantly affected by the shift of the electron density from the strontium atom to the nearest neighbor silicon adatoms in the 7 × 7 structure.     

Processes of silicide formation in the Fe/Si(111)7 × 7 system

The initial stages of the formation of iron silicides in the Fe/Si(111)7 × 7 system in the course of solid-phase epitaxy are investigated using high-resolution photoelectron spectroscopy (～100 meV) with synchrotron radiation. The spectra of the Si 2p core and valence-band electrons obtained after deposition of iron coverages of up to 28 monolayers on the surface of the sample and subsequent isochronous annealings at 650°C are measured and analyzed. It is shown that the first to form under Fe deposition is an ultrathin film of the metastable silicide FeSi with a CsCl-type structure, on which a layer of the Fe-Si solid solution with segregated silicon grows. At coverages in excess of 10 monolayers, an iron film grows on the surface of the sample. Annealing of a silicon crystal coated with a Fe layer leads to the sequential formation of two stable silicide phases, namely, the ?-FeSi and β-FeSi₂ phases, in the near-surface region of the sample. It is found that the process of solid-phase synthesis of the ?-FeSi phase passes through the stage of transformation of the iron film into the Fe-Si solid solution.     

Formation of ultrathin magnetic cobalt films on the Si(111)7 × 7 surface

The phase composition, electronic structure, and magnetic properties of ultrathin cobalt films (no thicker than 20 ?) applied on a Si(111)7 × 7 surface at room temperature are studied by high-resolution photoelectron spectroscopy using synchrotron radiation and magnetic linear dichroism. It is shown that, as the cobalt thickness increases, first interface cobalt silicide and then an island (discontinuous) film of silicon-in-cobalt solid solution form on the silicon surface. A metal cobalt film starts growing after the deposition of a ∼7-?-thick Co layer. It is found that the ferromagnetic ordering of the system, which is characterized by surface magnetization, sets in after the deposition of a ∼6-?-Co layer at the stage of Co-Si solid solution formation.     

Second harmonic response of the Si(111)7 × 7 surface

Optical second harmonic generation spectra have been experimentally obtained from a clean Si(111) 7 × 7 in two different polarization configurations isolating the rotational anisotropic and isotropic contributions. The energy of the fundamental photon is varied from 0.8 eV to 2.5 eV. For comparison, we also use a microscopic formulation based on the semi-empirical tight binding method to evaluate the nonlinear surface susceptibility tensor χ(2ω). Good agreement between theory and experiment is obtained with respect to the number of resonances, their position in energy, and surface or bulk character.     

Reflection electron microscope study of hydrogen atom adsorption on Si(111)7 × 7 surfaces

Si(111)7 × 7 surfaces were exposed to hydrogen atoms and changes of the surfaces during the exposure and subsequent annealing were in-situ observed by ultrahigh vacuum reflection electron microscopy. At room temperature the structure transformed to the so-called δ−7 ×7 structure which gave superlattice reflections mainly along lines which connect the neighboring fundamental reflections. The surface images did not show orientational domains, which indicated that the δ−7 × 7 structure is not composed of three domains of a 7 × 1 structure. Atomic step configurations did not change during the process. This was also the case when the δ−7 × 7 structure transformed to the 7 × 7 structure of the clean surface by annealing above 450 °C.     

Site discrimination of adatoms in Si(111)-7 × 7 by noncontact atomic force microscopy

Site discrimination of adatoms in Si(111)-7 × 7 by dynamic mode noncontact atomic force microscopy (NC-AFM) in ultrahigh vacuum has been demonstrated. At a fixed frequency shift, NC-AFM images were acquired at various amplitudes. At amplitudes less than 30 nm_p-p, no atomic image was observed. At 33 nm_p-p, clearly resolved atomic images showed 6 bright atoms in one half of each 7 × 7 unit cell and 6 less bright atoms in the other half of each unit cell. Furthermore, the corner adatoms were observed to be higher. At 36 nm_p-p, such differences were not observed. The observed site differences are not derived by the differences in the actual positions of adatoms, but by the differences in the interactions between the atom at the AFM tip apex and the adatoms on the Si surface.     

Formation and local electronic structure of Ge clusters on Si（111）-7×7 surfaces

We report the formation and local electronic structure of Ge clusters on the Si(111)-7$\times $7 surface studied by using variable temperature scanning tunnelling microscopy (VT-STM) and low-temperature scanning tunnelling spectroscopy (STS). Atom-resolved STM images reveal that the Ge atoms are prone to forming clusters with 1.0~nm in diameter for coverage up to 0.12~ML. Such Ge clusters preferentially nucleate at the centre of the faulted-half unit cells, leading to the `dark sites' of Si centre adatoms from the surrounding three unfaulted-half unit cells in filled-state images. Bias-dependent STM images show the charge transfer from the neighbouring Si adatoms to Ge clusters. Low-temperature STS of the Ge clusters reveals that there is a band gap on the Ge cluster and the large voltage threshold is about 0.9~V.     

Determination of conduction band edge characteristics of strained Si/Si1-xGex

The feature of conduction band （CB） of Tensile-Strained Si（TS-Si） on a relaxed Si1-xGex substrate is systematically investigated, including the number of equivalent CB edge energy extrema, CB energy minima, the position of the extremal point, and effective mass. Based on an analysis of symmetry under strain, the number of equivalent CB edge energy extrema is presented; Using the K.P method with the help of perturbation theory, dispersion relation near minima of CB bottom energy, derived from the linear deformation potential theory, is determined, from which the parameters, namely, the position of the extremal point, and the longitudinal and transverse masses （m1^＊ and mt^＊）are obtained.     

Kinetic Monte Carlo simulations of Au clusters on Si(111)-7 × 7 surface

Self-assembled growth of Au nanoclusters on the Si(111)-7 × 7 surface has been studied using kinetic Monte Carlo simulations. A model considering various atomic processes of deposition, adsorption, diffusion, nucleation, and aggregation is introduced, and the main energetic parameters are optimized based on the experimental results. The evolution of surface morphology during Au growth is simulated in real time, from which the atomic behaviors of Au could be really captured. Most of Au atoms diffuse on the substrate in the very early stage of growth, and Au clusters nucleate and grow with the increasing coverage. The competition among various atomic processes results in the distinct distribution of Au clusters under different coverages. The growth conditions are further optimized, showing that the higher uniformity of Au clusters would be obtained at a low deposition rate and an optimal substrate temperature of about 380 K.     

Initial stage of Pd adsorption on Si(111)7 × 7 surface studied by AES and EELS

The initial stage of adsorption of Pd on a Si(111)7 × 7 surface has been studied by means of Auger electron spectroscopy (AES), electron energy loss spectroscopy (EELS) and surface work-function change. For Pd deposition at room temperature (RT) the Si(LVV) Auger signal intensity decays in a broken linear line. The structure factor, defined as the intensity ratio of the subpeak to the main one in Si(LVV) Auger spectra, increases up to a maximum around one monolayer coverages. In EELS spectra two peaks, characteristics of Pd, appear at the completion of the first Pd layer. Pd atoms deposited on Si(111) at RT form initially flat layers of a few monolayers height without mixing with substrate Si atoms. For Pd deposition at a moderately high temperature (MT) of about 300°C, however, the structure factor for Si(LVV) Auger spectra does not change. EELS peaks, characteristic of Si substrate, remain clearly even beyond one monolayer coverage. Pd atoms deposited at MT are unstable and easily diffuse into the bulk. We present evidences to support the “screening” model for the bond-breaking mechanism at the Pd/Si interface.     

Observation of a line growth fault on the Si(111)-7 × 7 surface using STM

Using a scanning tunnelling microscope we have observed an interesting new fault on the Si(111)-7 × 7 surface, corresponding to an adatom registry shift of 1 bulk unit cell in the [1̄1̄2] direction. We propose a model to account for the structure along the fault.     

Photocurrent saturation and negative differential photoconductivity in Mn4Si7-Si〈Mn〉-Mn4Si7 and Mn4Si7-Si〈Mn〉-M heterojunctions

A mechanism behind the saturation of the photocurrent and occurrence of negative differential photoconductivity in Mn₄Si₇-Si〈Mn〉-Mn₄Si₇ and Mn₄Si₇-Si〈Mn〉-M heterojunctions is found. Mn₄Si₇-Si〈Mn〉-Mn₄Si₇ and Mn₄Si₇-Si〈Mn〉-M structures are studied with a model of back-to-back diodes. Photocurrent-voltage characteristics are taken at high constant and pulsed applied biases. It is found that the nonlinearity of the photocurrent-voltage characteristics and photoconductivity kinetics are due to the quenching of photoconductivity by Joule self-heating.