Disproportionation phenomena on free and strained Sn/Ge(111) and Sn/Si(111) surfaces

Distortions of the sqrt[3]x sqrt[3] Sn/Ge(111) and Sn/Si(111) surfaces are shown to reflect a disproportionation of an integer pseudocharge, Q, related to the surface band occupancy. A novel understanding of the (3 x 3)-1U ("1 up, 2 down") and 2U ("2 up, 1 down") distortions of Sn/Ge(111) is obtained by a theoretical study of the phase diagram under strain. Positive strain keeps the unstrained value Q=3 but removes distortions. Negative strain attracts pseudocharge from the valence band causing first a (3 x 3)-2U distortion (Q=4) on both Sn/Ge and Sn/Si, and eventually a (sqrt[3] x sqrt[3])-3U ("all up") state with Q=6. The possibility of a fluctuating phase in unstrained Sn/Si(111) is discussed.     

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.     

Two-dimensional excitonic insulators: Si and Ge (111) surfaces

We suggest that dangling electrons at (111) surfaces of group IV semiconductors should have a 2-dimensional excitonic insulator ground state. The higher order reconstructions observed in Si and Ge are accounted for in detail.     

Anisotropic photoemission and chemisorption-bond geometry on Ge(111) and Si(111) surfaces

In order to study the effects of photon-polarization selection rules on chemisorptionbond geometry, we have measured photoelectron spectra as a function of angle of incidence, θ_i, in the range 28° ? θ ? 80°. A noble-gas UV resonance lamp and cylindrical mirror analyzer were used to measure both bonding and non-bonding surface Orbitals. A large enhancement (200–400%) of the photocmission is found when photon electric field intensity is near the maximum normal to the surface. This indicates a spatial variation of microscopic fields which is approximately independent of adsorbate bonding since it is determined by the optical properties of the substrate. In addition, we observe some effects on adsorbate photoelectron peaks due to different orbital symmetry. The case of atomic hydrogen chemisorption is discussed as an example of this latter effect.     

Ge/Si(111)与Si/Ge(111)体系的生长特性与表面再构研究

本文利用RHEED和AES对Ge/Si(111)和Si/Ge(111)体系的生长特性与表面再构进行了研究。由此提出了其生长模式,并讨论了应力对生长特性、界面特性和表面再构的作用。     

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.      

Sn/Ge(111) surface charge-density-wave phase transition

Angle-resolved photoemission has been utilized to study the surface electronic structure of 1 / 3 monolayer of Sn on Ge(111) in both the room-temperature (sqrt[3]xsqrt[3] )R30 degrees phase and the low-temperature ( 3x3) charge-density-wave phase. The results reveal a gap opening around the ( 3x3) Brillouin zone boundary, suggesting a Peierls-like transition despite the well-documented lack of Fermi nesting. A highly sensitive electronic response to doping by intrinsic surface defects is the cause for this unusual behavior, and a detailed calculation illustrates the origin of the ( 3x3) symmetry.     

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.     

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.     

Geometry and electronic band structure of surfaces: the case of Ge(111):Sn and C(111)

We present an ab initio study of two semiconductor surfaces, the α phase of Sn on Ge(111) and the cleavage surface of diamond. The theoretical tools used (density functional theory (DFT) and many-body perturbation theory) are discussed in detail, and the advantages and disadvantages of the two approaches are pointed out. We show that in the case of diamond it is essential to go beyond the DFT single-particle approach, and to introduce quasiparticle effects through the GW approximation. PACS 73.20.-r; 73.20.At; 71.15.Mb     

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.     

A density-functional theory investigation on disorption of O2 on Sn(111) and its comparison with initial oxidation on the X(111) (X=Si,Ge, Sn,Pb) surfaces

The first-principles calculations are performed to investigate the adsorption of O₂ molecules on an Sn(111) 2×2 surface. The chemisorbed adsorption precursor states for O₂ are identified to be along the parallel and vertical channels, and the surface reconstructions of Sn(111) induced by oxygen adsorption are studied. Based on this, the adsorption behaviours of O₂ on X(111) (X=Si, Ge, Sn, Pb) surfaces are analysed, and the most stable adsorption channels of O₂ on X(111) (X=Si, Ge, Sn, Pb) are identified. The surface reconstructions and electron distributions along the most stable adsorption channels are discussed and compared. The results show that the O₂ adsorption ability declines gradually and the amount of charge transferred decreases with the enhancement of metallicity.     

Cluster model approach for electronic structure of Si and Ge(111) and GaAs(110) surfaces

For the purpose of exploring how realistic a cluster model can be for semiconductor surfaces, extended Huckel theory calculations are performed on clusters modeling Si and Ge(111) and GaAs(110) surfaces as prototypes. Boundary conditions of the clusters are devised to be reduced. The ideal, relaxed, and reconstructed Si and Ge(111) surfaces are dealt with. Hydrogen chemisorbed (111) clusters of Si and Ge are also investigated as prototypes of chemisorption systems. Some comparison of the results with finite slab calculations and experiments is presented. The cluster-size dependence of the calculated energy levels, local densities of states, and charge distributions is examined for Si and Ge(111) clusters. It is found that a 45-atom cluster which has seven layers along the [111] direction is large enough to identify basic surface states and study the hydrogen chemisorption on Si and Ge(111) surfaces. Also, it is presented that surface states on the clean Si and Ge(111) clusters exist independent of relaxation. Further, the calculation for the relaxed GaAs(110) cluster gives the empty and filled dangling-orbital surface states comparable to experimental data and results of finite slab calculations. The cluster approach is concluded to be a highly useful and economical one for semiconductor surface problems.     

Electronic states of (2 × 1) and (1 × 1) (111) surfaces of Ge,Si, diamond,GaAs and Ge on Si

The “dangling-bond” surface state dispersion curves, E(k), have been calculated for the (2 × 1) and (1× 1) (111) surfaces of Ge, Si, and diamond, for (1 × 1) GaAs, and for (2 × 1) Ge on Si. The calculations employ the sp³s1 empirical tight-binding model of Vogl et al. and the atomic relaxation of Feder et al. The surface state band gaps are in good agreement with optical-absorption and electron-energy-loss measurements for Ge and Si. For the assumed epitaxial geometry, Ge on Si is predicted to shift the dangling-bond states downward by ≈0.1 to 0.4 eV.     

Electronic structure of Si(111) surfaces

We report on new angle-resolved photoemission studies of Si(111) 2 × 1 and 7 × 7 surfaces. The emission from the 2 × 1 surface shows much structure. For normal emission the energy positions are insensitive to the photon energy in the range 19–27 eV. The emission has been interpreted as a probe of the surface density of states, SDOS, including both surface states, resonances and bulk-like states. The SDOS was also calculated as a function of parallel momentum k_∥ for a model of the Si(111) 2 × 1 surface obtained from energy minimization considerations. We identify emission from the dangling bond band, which has a positive dispersion of 0.6 eV, and also emission from surface resonances which have some character of the compressed and stretched back bonds. There are also other predicted surface resonances that correspond to experimental peaks which have not been identified in previous work. Except for the dangling bond band, the surface resonances are limited in k_∥ space, so that it is not possible to follow these resonance bands over all angles. Maximum intensity for the normal emission from the dangling bond is obtained at 23 eV, while the emission from the lowest s-like states monotonically increases towards 30 eV photon energy. When annealing the cleaved 2 × 1 surface to the 7 × 7 reconstructed surface, the spectra broaden significantly. The intensity of the dangling bond decreases and we see a very small metallic edge.     

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.     

Self-assembled growth of nanostructural Ge islands on bromine-passivated Si(111) surfaces at room temperature

We have deposited relatively thick (∼60 nm) Ge layers on Br-passivated Si(111) substrates by thermal evaporation under high vacuum conditions at room temperature. Ge has grown in a layer-plus-island mode although it is different from the Stranski-Krastanov growth mode observed in epitaxial growth. Both the islands and the layer are nanocrystalline. This appears to be a consequence of reduction of surface free energy of the Si(111) substrate by Br-passivation. The size distribution of the Ge nanoislands has been determined. The Br-Si(111) substrates were prepared by a liquid treatment, which may not produce exactly reproducible surfaces. Nevertheless, some basic features of the nanostructural island growth are reasonably reproducible, while there are variations in the details of the island size distribution.