Early stages of vanadium deposition on Si(1 1 1)-7 × 7

We investigate the low-coverage regime of vanadium deposition on the Si(1 1 1)-7 × 7 surface using a combination of scanning tunnelling microscopy (STM) and density-functional theory (DFT) adsorption energy calculations. We theoretically identify the most stable structures in this system: (i) substitutional vanadium atoms at silicon adatom positions; (ii) interstitial vanadium atoms between silicon adatoms and rest atoms; and (iii) interstitial vanadium - silicon adatom vacancy complexes. STM images reveal two simple vanadium-related features near the Si adatom positions: bright spots at both polarities (BB) and dark spots for empty and bright spots for filled states (DB). We relate the BB spots to the interstitial structures and the DB spots to substitutional structures.     

Bonding configurations and collective patterns of Ge atoms adsorbed on Si(111)-(7 x 7)

We report scanning tunneling microscopy observations of Ge deposited on the Si(111)-(7 x 7) surface for a sequence of submonolayer coverages. We demonstrate that Ge atoms replace so-called Si adatoms. Initially, the replacements are random, but distinct patterns emerge and evolve with increasing coverage, until small islands begin to form. Corner adatom sites in the faulted half unit cells are preferred. First-principles density functional calculations find that adatom substitution competes energetically with a high-coordination bridge site, but atoms occupying the latter sites are highly mobile. Thus, the observed structures are indeed more thermodynamically stable.     

Evidence for diffusion-limited kinetics during electromigration-induced step bunching on Si(1 1 1)

We have measured how the initial terrace width l₀ on vicinal Si(1 1 1) surfaces influences the rate of step bunching and the minimum terrace width within a bunch when direct-current heated at 940-1290 °C. A comparison of this data with analytic solutions and numerical simulations of the conventional “sharp-step” model give strong evidence that the kinetic length d is relatively small (d < ∼20 nm) in both temperature regime I (∼850-950 °C) and regime III (∼1200-1300 °C), in which step-down current is required for step bunching. This indicates that surface mass transport is diffusion-limited in both regimes I and III when l₀ > 20 nm, and hence that the adatom attachment- and terrace diffusion-hopping rates are of comparable magnitude. We also observe similar scaling with initial terrace width in temperature regime II (∼1040-1190 °C), in which step-up current is required for bunching, suggesting a similar step bunching mechanism in all three temperature regimes.     

FI-STM STUDY OF HYDROGEN ADSORPTION ON Si(100) SURFACE

Chemisorption of atomic hydrogen on the Si(100)2×1 surface has been investigated in detail by using a field ion-scanning tunneling microscope (FI-STM). The results showed that the adsorption geometry changed from the 2×1 monohydride phase to the 1×1 dihydride phase with increasing exposure of hydrogen. The data of desorption of the hydrogen-saturated Si surface showed that on annealing at 670K the surface becomes highly disordered: the 1×1 dihydride structure is eliminated and the 2×1 reconstructed monohydride is also hardly to identify. When the temperature rises to as high as 730 K, the surface is domi-nated by the 2×1 structure with missing dimer rows, and some adatom chains occur on the Si substrate ler-races. We attribute the formation of these atomic chains to an epitaxial growth of Si atoms which are formed by the dissociation of SiH_x (x= 1, 2, 3 or 4) compounds on the Si surface.     

Effects of an anomalous strain accommodating behavior of Si ad-dimers on the nucleation of regular and defect islands

Computer simulations, based on a theory relating the binding energy of a Si adatom on the Si(001)-2 × 1 surface to the excess strain and local configuration energy resulting from the presence of the adatom, have been performed to study the nucleation of ID dimer strings. We found an anomalous strain accommodating behavior of ad-dimers that explains the greater stability of adatoms adsorbed at ad-dimer sites. This behavior also accounts for the occurrence of non-lattice binding sites, which are closely connected to defect formation at low temperatures, in the neighborhood of ad-dimers.     

Surface modification without desorption: recycling of Cl on Si(100)-(2 x 1)

We demonstrate chlorine-induced modification of Si(100)-(2 x 1) under conditions where Cl is recycled rather than desorbed as SiCl2. A dimer with 2 Cl atoms, 2SiCl, converts to SiCl2+Si, allowing the bare Si atom to escape onto the terrace. At temperatures below the desorption threshold, the SiCl2 unit decays through Cl diffusion, allowing the second Si atom to escape. The result is a dimer vacancy, terrace regrowth structures, and Cl that is able to participate in another pitting event. Access to this unexpected roughening pathway is controlled by the Cl concentration and temperature. This previously overlooked process represents an important component of Si(100) surface processing.     

Adatom concentration on GaAs(001) during MBE annealing

We study the concentration of adatoms on GaAs(001) during annealing under MBE conditions. By rapidly cooling the sample from typical growth temperatures and typical As overpressures, the thermal concentration of adatoms can be frozen into small islands on the terraces. The area of the resulting islands is measured with STM far from terrace steps, giving an estimate of the concentration of adatoms during equilibrium. We find that a surprisingly large concentration of adatoms is present for typical growth temperatures, e.g. 0.18 monolayer at 600°C. Possible consequences for current growth models are discussed.     

New phase and surface melting of Si(111) at high temperature above the (7x7)-(1x1) phase transition

The surface structure of Si(111) at high temperatures (950-1380 degrees C) has been studied with reflection high-energy electron diffraction. We have found three different surface structures: (1) A relaxed bulklike structure with adatoms of 0.25 monolayer (ML) is formed (950-1210 degrees C); (2) there is a new phase where the adatom coverage decreases to 0.20 ML (1250-1270 degrees C); (3) the surface melting occurs over 1290 degrees C. The crystalline structure below the melting layer can be explained by the vacancy model missing all adatoms and 0.45 ML of atoms in the first-double layer.     

Adsorption and diffusion of a Si adatom on the H/Si(1 1 1) surface: comparison with the H/Si(0 0 1) surface

Using a first-principles method, we investigate the adsorption and diffusion of a Si adatom on the H-terminated Si(1 1 1) substrate, which would be useful in understanding the initial stages of Si homoepitaxy using a H surfactant. The adatom substitutes H atom(s) to form a monohydride structure or a dihydride structure. In forming the monohydride structure, the energy barrier for H substitution is absent. The adatom migrates on the surface with alternating its chemical state between monohydride and dihydride. These behaviors of the adatom are quite similar to those on the H/Si(0 0 1)2 × 1 surface, despite the significant difference in the substrate structure between both orientations. The resulting diffusion barrier is 1.30 eV, which is also comparable to that on the H/Si(0 0 1)2 × 1 surface.     

Identification of Ge/Si intermixing processes at the Bi/Ge/Si(111) surface

The chemical contrast between Si and Ge obtained by scanning tunneling microscopy on Bi-covered Si(111) surfaces is used as a tool to identify two vertical Ge/Si intermixing processes. During annealing of an initially pure Ge monolayer on Si, the intermixing is confined to the first two layers approaching a 50% Ge concentration in each layer. During epitaxial growth, a growth front induced intermixing process acting at step edges is observed. Because of the open atomic structure at the step edges, relative to the terraces, a lower activation barrier for intermixing at the step edge, compared to the terrace, is observed.     

STM study of low pressure adsorption of silane on Si(111)7 × 7

We report a study of silane adsorption on the Si(111)7 × 7 surface. We have been interested in the first stages of chemisorption at room temperature. Reactive sites of the unit cell have been clearly identified on Scanning Tunneling Microscopy (STM) images: the reaction involves the rest atom and the adjacent adatom of the DAS structure with preferential adsorption on the center adatom. We propose an original chemisorption mechanism which leads to the formation of two SiH₂ species by chemisorption and involves the breaking of Si---Si backbonds of the adatom.     

Highly site-selective adsorption of trimethylphosphine on a Si(111)-(7 × 7) surface studied by a scanning tunneling microscope (STM)

Adsorption of trimethylphosphine (TMP) on a Si(111)-(7 × 7) surface has been studied using a scanning tunneling microscope (STM). We find that most of the TMP molecules are adsorbed preferably on center adatom sites at the surface. It is observed that the TMP molecule on a corner adatom is moved to a center adatom site at RT. TMP is more stable on the center adatom sites than on the corner adatom sites.     

Adsorption sites of Ge adatoms on stepped Si(110) surface

We have investigated the possible adsorption sites of Ge adatoms on stepped Si(110) surface by total electronic energy calculations using the empirical tight-binding method. It has been found that Ge adatoms prefer to bond to the Si atoms at or near the step. In the case of more than one adatom the minimum total electronic energy configuration corresponds to the maximum number of saturated Si atoms.     

Electron-phonon interaction at the Si(111)-7 x 7 surface

It is shown that electron-phonon interaction provides a natural explanation for the unusual band dispersion of the metallic surface states at the Si(111)-(7 x 7) surface. Angle-resolved photoemission reveals a discontinuity of the adatom band at a binding energy close to the dominant surface phonon mode at h(omega0) = 70 meV. This mode has been assigned to adatom vibrations by molecular dynamics calculations. A calculation of the spectral function for electron-phonon interaction with this well-defined Einstein mode matches the data. Two independent determinations of the electron-phonon coupling parameter from the band dispersion and from the temperature-dependent phonon broadening yield similar values of lambda = 1.09 and lambda = 1.06.     

First-principle study of Mg adsorption on Si（111） surfaces

We have carried out first-principle calculations of Mg adsorption on Si(111) surfaces. Different adsorption sites and coverage effects have been considered. We found that the threefold hollow adsorption is energy-favoured in each coverage considered, while for the clean Si(111) surface of metallic feature, we found that 0.25 and 0.5 ML Mg adsorption leads to a semiconducting surface. The results for the electronic behaviour suggest a polarized covalent bonding between the Mg adatom and Si(111) surface.     

Metal induced step arrangement on Si(1 1 1) surface observed by LEED

Adsorbed structures of Ba on Si(1 1 1) surfaces have been observed by LEED. In elevating the annealing temperature after a few monolayers (MLs) deposition at room temperature (√3×2√3)R30°, 2×8 and 3×1 patterns were observed as reported by Weitering [H.H. Weitering, Surf. Sci. 355 (1996) L271]. Additionally a one-dimensional 10×1 pattern was observed in the temperature range between the appearance of two-dimensional 2×8 and 3×1 patterns. This pattern is considered to be produced by a combination of the periodical terrace with a width of 10 unit lengths separating each step and a 5×1 reconstruction on the terrace.     

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.     

Vibrational characterization of the oxidation products on Si(111)-(7 x 7)

The oxidation products on Si(111)-(7x7) are investigated at 82 K by means of high-resolution electron energy loss spectroscopy. The isotope-labeled vibrational spectra with 16O2, 18O2, and 16O 18O show that, in the initial stage of the oxidation, an O2 molecule dissociates to form a metastable product with an O atom bonding on top of the Si adatom and the other inserted into the backbond. The metastable product is observed as a dark site in the topographic scanning tunneling microscopy (STM) image and can be transformed to a stable product by the STM manipulation. Our results are in good agreement with recent theoretical calculations.     

Origin of O 1s core-level shifts on oxygen adsorbed Si(111)-(7x7)

Density functional calculations are used to examine the chemical and structural origin of O 1s core-level shifts measured on the initial oxidation stage of Si(111)-(7x7). Our analysis of metastable core-level peaks leads to a conclusive identification of the long-sought metastable oxidation species as a tetrahedral SiO4 unit, formed by two successive O2 adsorptions on a Si adatom. The origin of a higher-binding core-level shoulder is clarified by the presence of a threefold-coordinated subsurface O atom, introduced as a decay product of the metastable SiO4 unit. The present study provides a detailed atomic-scale picture of the initial oxidation process of Si(111)-(7x7).     

Structure of the Si(011)-(16 × 2) surface and hydrogen desorption kinetics investigated using temperature-programmed desorption

D₂ temperature-programmed desorption (TPD) was used to probe the structure of the Si(011)-(16 × 2) surface. Deuterium was adsorbed at 200°C to coverages θ_D ranging up to complete saturation (approximately 1.1 ML) and the sample heated at 5°C s⁻¹. TPD spectra exhibited three second-order desorption peaks labelled β₂, β*₁ and β₁ centered at 430, 520 and 550°C. Of the proposed models for the Si(011)-(16 × 2) reconstruction, the present TPD results as a function of θ_D provide support for the adatom/dimer model with the β₂ peak assigned to D₂ desorption from the dihydride phase, while the β*₁ and β₁ peaks arise from adatom and surface-atom monohydride phases.