Hydrogen adsorption on silicon

Change Δφ(Θ) in work function versus surface coverage Θ for the Si(100) surface is determined in terms of a model that includes not only the dipole-dipole interaction of hydrogen adatoms but also an elongation of the adsorption length with increasing Θ. The charge of the adatoms as a function of Θ is calculated, and the variation of the surface conductivity of the substrate is estimated.     

Ga- and As-Adatom phases on the Ge(111) and Si(111) surfaces: analogies and differences

The (1 × 1) and (√3 × √3)R30° (T4) structures of Ga and As adatoms on the Ge(111) and Si(111) surfaces are studied using first-principles calculations. The surface energetics predicts, in some cases, a transformation of the T4 structure (surface covered with 1/3 monolayer (ML) of adatoms) into domains of the 1-ML covered (1 × 1) structure and areas of clean reconstructed suface. For As adatoms, such phase separation is favored on both substrates, while for Ga adatoms, it is only preferred on the Ge(111) surfaces. These results compare well with experimental observations.     

室温下Ge(111)表面原子的协调运动

用扫描隧道显微镜观察了Ge(111)表面的由快速降温至室温而保留下来的中温相.发现除了单个Ge增原子的扩散运动外,主要的运动是发生在畴界上的Ge增原子列的开环和闭环协调运动.从实验上证实了这种最近引起很大实验和理论兴趣的运动方式.通过观察又提出了有待进一步实验和理论研究的问题.     

Ge在Si(111)7×7表面的选择性吸附

利用超高真空扫描隧道显微镜研究了室温条件下Ge在Si(111)7×7表面上初期吸附过程.在Ge所形成团簇中存在一个临界核.这些Ge团簇的吸附中心总是在三个增原子所围成的区域中.它们的电子结构具有类似半导体的性质,即其局域态密度在远离费米面的能级处很大,而在费米面附近的能级处非常小. 关键词： 扫描隧道显微镜 Si(111)7×7表面 Ge团簇     

Exchanges between Si and Pb adatoms on Si(111)

Real-time observation by high-temperature scanning tunneling microscopy of exchanges between Si and Pb atoms on a Si(111)-√3 × √3 surface is reported. The exchange rate is obtained as a function of the temperature. The activation energy of the exchange is about 1.2 eV, and the prefactor, shown to depend on the Pb coverage, is from 2 × 10¹⁰ to 8 × 10¹¹ s⁻¹. This prefactor is much larger than that for the exchange between Pb and Ge adatoms on a Ge(111)-c(2 × 8) surface, indicating that the adatom arrangement greatly influences the exchange mechanism. We also report that metastable 9 × 9 reconstruction appears during Pb desorption.     

Effect of adsorption of alkali metal atoms on the work function of rutile

Calculation of the change of work function Δφ at the surface of TiO₂ due to the adsorption of Na, Ka, and Cs atoms has been carried out in the framework of a model taking into account the repulsion of adatoms and metallization of the adsorbed layer. The calculation results are in good agreement with experiment.     

Structure analysis of thin iron-silicide film from φ-scan RHEED Patterson function

The atomic structure of thin iron silicide film, grown epitaxially on the Si(111) surface, has been analyzed by means of the three-dimensional RHEED Patterson function analysis. The iron-silicide-terminated surface with (2 × 2) periodicity has been prepared by a solid-phase epitaxy method. 2 ML of Fe were deposited on the Si(111)-(7 × 7) surface and annealed at 500°C. Three-dimensional Patterson function was calculated from series of φ-scanned RHEED intensity distributions converted to the k-space. The resulting model of γ-FeSi₂ structure consists of two silicide layers faulted to each other with three relaxed Si adatoms above the H₃ site.     

Growth mechanism and morphology of Ge on Pb covered Si(111) surfaces

We study the mechanism and surface morphology in epitaxial growth of Ge on Pb covered Si(111) using a scanning tunneling microscope (STM). We find that Ge adatoms have a very large diffusion length at room temperature. The growth is close to perfect layer-by-layer for the first two bilayers. Surface roughness increases gradually with the film thickness, but no 3D islands are found at room temperature. For growth at 200°C, 3D Ge islands appear after completion of the second bilayer. At room temperature, we believe, the Pb layer enhances surface diffusion and the descending-step motion of Ge adatoms, but the ascending-step motion is hindered and thus 3D island growth is suppressed.     

Evidence of Sn adatoms quantum tunneling at the alpha-Sn/Si(111) surface

We present a low-temperature scanning tunneling microscopy study of the alpha-Sn/Si(111) surface that demonstrates the fluctuating behavior of the Sn adatoms. The dynamical fluctuation model, successfully applied in describing the alpha-Sn/Ge(111) surface, is proposed for the related alpha-Sn/Si(111) surface too, although with a much lower transition temperature. In addition, a new phenomenon appears responsible for the unexpected evidence that the average oscillation frequency remains constant at temperatures lower than 15 K, in contradiction to the Arrhenius law. We explain this phenomenon as quantum tunneling of Sn adatoms.     

Patterns in Ge cluster growth on clean and oxidized Si(111)-(7 × 7) surfaces

Ge atoms have been deposited on domain-patterned clean Si(111)-(7 × 7) and oxidized Si(111)-(7 × 7) surfaces. Clustering of Ge from the deposited Ge adatoms on these two kinds of surfaces shows contrasting patterns. On the clean Si surface, clustering predominantly occurs on domain boundaries, which include step edges on two sides. This leaves small domains denuded. Ge diffusion length has been estimated from the size of these denuded domains. For large domains, additional clustering is observed within the domains. For the oxidized Si surface, the pattern formation is in sharp contrast with that for the clean Si surface. In this case the domain boundaries remain relatively empty and there is strong clustering within the domains leading to the formation of dense Ge nanoislands within the domains. This contrasting pattern formation has been explained via a reaction diffusion model.     

Adsorption of alkali metals on the (100) silicon surface: Calculation of the adatom charge and the work function

The charges of adatoms and the work function variation Δϕ caused by the deposition of submonolayer films of alkali metals on the (100) surface of silicon is calculated in the framework of a model that takes into account the dipole-dipole repulsion of adatoms and metallization of the adsorbate layer. Good agreement with the experimental data is achieved. Variation of the model parameters in the sequence Li → Cs is analyzed.     

Features of atomic processes at the formation of a wetting layer and nucleation of three-dimensional Ge islands on Si(111) and Si(100) surfaces

The intermediate stages of the formation of a Ge wetting layer on Si(111) and Si(100) surfaces under quasiequilibrium grow conditions have been studied by means of scanning tunneling microscopy. The redistribution of Ge atoms and relaxation of mismatch stresses through the formation of surface structures of decreased density and faces different from the substrate orientation have been revealed. The sites of the nucleation of new three-dimensional Ge islands after the formation of the wetting layer have been analyzed. Both fundamental differences and common tendencies of atomic processes at the formation of wetting layers on Si(111) and Si(100) surfaces have been demonstrated. The density of three-dimensional nuclei on the Si(111) surface is determined by changed conditions for the surface diffusion of Ge adatoms after change in the surface structure. Transition to three-dimensional growth on the Si(100) surface is determined by the nucleation of single {105} faces on the rough Ge(100) 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.     

Ge adsorption on the Si(111) surface

Total energy calculations, performed for one monolayer of Ge adsorbed on Si(111), indicate that 1 × 1 models such as the atop site and hollow site adsorption geometries are unstable with respect to the formation of 2 × 1 Seiwatz chains of Ge adatoms. This result indicates that, for one monolayer coverage, Ge-Ge bonds are likely to form.     

Ab initio study of Yb on the Ge(111)–(3 × 2) and Si(111)–(3 × 2) surfaces

The surface reconstruction, 3 × 2, induced by Yb adsorption on a Ge (Si)(111) surface has been studied using first principles density-functional calculation within the generalized gradient approximation. The two different possible adsorption sites have been considered: (i) H₃ (this site is directly above a fourth-layer Ge (Si) atom) and (ii) T₄ (directly above a second-layer Ge (Si) atom). We have found that the total energies corresponding to these binding sites are nearly the same, indeed for the Yb/Ge (Si)(111)–(3 × 2) structure the T₄ model is slightly energetic by about 0.01 (0.08) eV/unitcell compared with the H₃ model. In particular for the Ge sublayer, the energy difference is small, and therefore it is possible that the T₄, H₃, or T₄H₃ (half of the adatoms occupy the T₄ adsorption site and the rest of the adatoms are located at the H₃ site) binding sites can coexist with REM/Ge(111)–(3 × 2). In contrast to the proposed model, we have not determined any buckling in the Ge = Ge double bond. The electronic band structures of the surfaces and the corresponding natures of their orbitals have also been calculated. Our results for both substrates are seen to be in agreement with the recent experimental data, especially that of the Yb/Si(111)–(3 × 2) surface.     

Double diffraction spots in RHEED patterns from clean Ge(111) and Si(001) surfaces

In RHEED patterns from clean Ge(111) and Si(001) surfaces, extra diffraction spots have been observed with superlattice reflection spots due to Ge(111) 2 × 8 and Si(001) 2 × 1 surface structures. The extra spots have not been found out in many previous LEED and RHEED patterns of clean Ge(111) and Si(001) surfaces. When the Ge(111) and Si(001) samples were rotated about an axis normal to the surfaces so as to vary the incident direction of the primary electron beam, the intensity of the extra spots showed a remarkable dependence upon the incident direction and they became invisible in some incident directions, in spite of the experimental condition that an Ewald sphere intersected reciprocal lattice rods of the extra spots. In this study, the extra spots are understood as forbidden reflection spots resulting from double diffraction of superlattice reflections of the surface structures, and the remarkable dependence of their intensity upon the incident direction is explained in terms of excitation of the surface wave of the superlattice reflections. These results suggest that the intensity of diffraction spots in RHEED patterns may be greatly influenced by the surface wave excitation of fundamental and superlattice reflections.     

Effect of adsorbed Sn on Ge diffusivity on Si(111) surface

The effect of adsorbed Sn as a surfactant on Ge diffusion on a Si(111) surface has been studied by Low Energy Electron Diffraction and Auger Electron Spectroscopy. The experimental dependence of Ge diffusion coefficients on the Si(111) surface versus temperature in the presence of adsorbed Sn atoms has been measured in the range from 300 to 650°C. It has been shown that at a Sn coverage of about 1 monolayer the mobility of Ge atoms increases by several orders of magnitude.      

Direct observation of sn adatoms dynamical fluctuations at the Sn/Ge(111) surface

The well-known low-temperature phase transition sqrt[3]xsqrt[3] to 3x3 for the 1/3 monolayer of Sn adatoms on the Ge(111) surface has been studied by scanning tunneling microscopy. The STM tip was used as a probe to record the tunneling current as a function of time on top of the Sn adatoms. The presence of steps on the current-time curves allowed the detection of fluctuating Sn atoms along the direction vertical to the substrate. We discuss the effect of temperature and surface defects on the frequency of the motion, finding consistency with the dynamical fluctuations model.     

Study of Si and C adatoms and SiC clusters on the silicon surface by the molecular dynamics method

Individual Si and C adatoms, as well as SiC clusters, on a Si surface are simulated by the molecular dynamics method in the course of investigation of the initial stages of formation of a SiC layer on silicon with the help of molecular beam epitaxy. The potential energy surfaces for Si and C adatoms on the (2 × 1) reconstructed Si(001) surface and on the nonreconstructed Si(111) surface, as well as on the Si(111) surface with a SiC cluster, are calculated and analyzed. The values of migration barriers for adatoms on these surfaces are calculated. The effect of the SiC cluster on deformation of the surface region of Si(111) and on the migration of adatoms is investigated. The deep minima observed on the potential energy surfaces immediately above a cluster and at its boundaries can trap diffusing adatoms. The distributions of stresses and strains in the silicon lattice under a cluster on the surface are studied and described.     

Diffuse scattering from Ge(111) surface at high temperature

On heating a clean Ge(111) surface above 240°C, Ge(111) 2 × 8 surface structure changes to 1 × 1 one. We have first observed twofold splitting diffuse scattering in RHEED patterns from the Ge(111) 1 × 1 surface at high temperatures. A modulated 2 × 2 structure is proposed as a structural model for the diffuse scattering. The Fermi-surface instability of dangling-bond electrons at the surface is studied as an origin of the formation of the modulated structure.