LEED investigation of germanium surfaces cleaned by sublimation of sulphide films; structural transitions on clean Ge(110) surface

Sublimation of deposited germanium sulphide films at the temperatures as low as 350°C results in the appearance of LEED patterns of clean surfaces of germanium. In the interface between Ge(111) or Ge(110) and germanium sulphide, ordered structures are observed, namely Ge(111)?(2 × 1)S and Ge(110)?(10 × 5)S. The conclusion about the structure of the Ge(100) germanium sulphide interface cannot be made unambiguously. The structures of clean Ge(110) surfaces are described. The annealing of clean surfaces of Ge(110) at different temperatures leads to the formation of one of two possible surface structures. After annealing at temperatures below 380°C and above 430°C the Ge(110)?c(8 × 10) clean superstructure is observed. After annealing at temperatures from 380 up to 430°C the surface (110) is rearranged in vicinal planes of the (17 15 1) type with the (2 × 1) superstructure. These structures undergo reversible transitions from one to another at temperatures of about 380 and 430°C.     

Thermal faceting of the rutile TiO2(001) surface

Temperature dependent faceting of rutile TiO₂ surfaces cut to the (001) plane has been reported [Tait and Kasowski, Phys. Rev. B20 (1979) 5178]. By comparing LEED data to beam positions calculated for various sets of facet planes, the facet planes have been identified. The first ordered structure observed on annealing ion bombarded surfaces is composed of {011} facets with the facet planes in a (2 × 1) reconstruction. The high temperature structure produced on annealing above 1300K is best described as {114} facets; however, there are deviations of the observed LEED pattern from that calculated for {114} facets, possibly because of the presence of related planes. LEED data have now been obtained on the behavior of (110), (100), (011), (114), and (001) surfaces in UHV. The observed stability of TiO₂ surfaces can be related to the Ti ion coordination numbers in the surface plane as derived from stoichiometric terminations of the rutile lattice.     

GaAs(111)表面硅烯、锗烯的几何及电子性质研究

基于密度泛函理论的第一性原理计算方法, 系统研究了硅烯、锗烯在GaAs(111) 表面的几何及电子结构. 研究发现, 硅烯、锗烯均可在As-中断和Ga-中断的GaAs(111) 表面稳定存在, 并呈现蜂窝状六角几何构型. 形成能计算结果证明了其实验制备的可行性. 同时发现硅烯、锗烯与GaAs表面存在共价键作用, 这破坏了其Dirac电子性质. 进一步探索了利用氢插层恢复硅烯、锗烯Dirac电子性质的方法. 发现该方法可使As-中断面上硅烯、锗烯的Dirac电子性质得到很好恢复, 而在Ga-中断面上的效果不够理想. 此外, 基于原子轨道成键和杂化理论揭示了GaAs表面硅烯、锗烯能带变化的物理机理. 研究结果为硅烯、锗烯在半导体基底上的制备及应用奠定了理论基础.     

用中能电子向前散射图像研究表面原子结构

从中能电子向前散射产生的实空间图像研究了Cu（111）1×1，Si（111）（3^1/2×3^1/2）R30°-In及Ge（111）（3^1/2×3^1/2）R30°-Ag的表面结构．Cu（111）1×1的图像不仅说明表面有三重旋转轴对称性，而且还表明fcc结构一直保持到最表面一层原子．Si（111）（3^1/2×3^1/2）R30°-In表面的图像说明In原子占据T4位，而不是H3位．Ge（111）（3^1/2×3^1/2）R30°-Ag的图像说明HCT模型是正确的．这些成功的应用说明从中能电子向前散射图像可以直观而且快捷地获得表面结构类型的可靠信息，而无需类似于低能电子衍射（LEED）表面结构分析那样的复杂计算 关键词：     

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.     

Leed studies of vicinal surfaces of silicon

Clean silicon surfaces inclined at small angles to (111), (100) and (110) planes were investigated by LEED. Surfaces oriented at low angles to the (111) plane contain steps with edges towards [2̄11] or [21̄1̄]. Steps with edges towards [2̄11] have a height of two interplanar distances d₁₁₁ at low temperatures. At 800°C the reversible reconstruction of this step array into the steps of monolayer height takes place. Steps with edges towards [21̄1̄] can be seen at low temperatures only. They are of monolayer height and disappear at annealing in vacuum. Surfaces oriented at low angles to the (100) plane contain steps with (100) terraces and have a height of about two interplanar distances d₁₀₀. Surfaces at low angles to (110) planes are facetted and contain facets of the (47 35 7) type. The information about surface self-diffusion of silicon may be obtained using the kinetic data of structural reconstructions on surfaces close to (111) at different temperatures.     

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.     

A surface analysis of CuAu alloy by leed and Auger electron spectroscopy

Surface structures and compositions of the CuAu alloys have been investigated, which were prepared by depositing gold on (110) and (111) surfaces of copper and by subsequent heating. By this method the structure of alloy surfaces corresponding to different compositions can be observed by LEED. A series of the LEED patterns, streak, (1 × 2), (1 × 1)I, complex, c(3 × 1), (1 × 1)II, (2 × 2) and (1 × 1) have been observed on the (110) surface with decreasing gold composition. On the (111) surface (1 × 1) pattern, weak (2/√3 × 2/√3)R30° and (2 × 2) patterns are observed. The mean surface composition is determined by analysing the data of Auger electron spectroscopy. Most surface periodicities observed are different from those expected if one passes a mathematical plane through the crystal (unreconstructed surface).     

LEED-Auger characterization of GaAs during activation to negative electron affinity by the adsorption of Cs and O

A combination of low energy electron diffraction (LEED) and Auger electron spectroscopy (AES) has been used to study the formation of the negative electron affinity (NEA) condition on surfaces of p-type, degenerate, (100) and (111) GaAs. Activation to NEA is achieved by adsorbing Cs and O onto atomically clean GaAs in repetitive cycles of first Cs and then O. Before activation, the clean GaAs surfaces exhibit their characteristic LEED patterns. However, once obtained, there is no significant correlation between the quality of these LEED patterns and the final activation. The adsorption of both Cs and O during activation to NEA is amorphous. Auger measurements have shown that the first photoemission maximum occurs after the adsorption of about a half monolayer of Cs. The initial O adsorption occurs on the GaAs surface between the Cs atoms. The adsorbed O interacts strongly with Cs at any stage during the activation. Peak photosensitivities, after completion of the Cs and O adsorptions, were in the range 400 to 1100 $\text{μA}\text{lumen}$. The final activation does not correlate with the quantity of Cs and O on the surface. The temperature dependence of the photosensitivity of NEA GaAs (100) activated at ?170°C has a broad maximum at about ?50°C and a subsidiary maximum at about 160°C. In addition, the photoemission at ?170°C can be either increased or decreased by having heated the sample up to 200°C, even though no Cs or O desorption has taken place. These results can be traced to changes in work function rather than to changes in bulk properties. While the LEED patterns from clean GaAs show no structural changes with temperature, such changes are observed when Cs is on the surface. It is suggested that changes both in photoemission and in LEED patterns are due to the temperature-induced mobility of Cs on GaAs. An atomic model for the NEA surface is discussed in terms of a layer of Cs and O atoms about 10 Å thick on the GaAs.     

Ion implantation of zinc sulphide

The passivation of argon sputter-etch induced electrically active defects on Ge, Si, and GaAs surfaces by reaction with atomic hydrogen has been observed using deep level transient spectroscopy. A broad band of defect states, giving rise to non-linear Arrhenius plots, appears to be associated with the induced damage centres. For n-type Ge and p-type Si, a 20-min exposure to atomic hydrogen at 180°C is shown to neutralize the damage created by a 5-min, 6 kV (DC), Ar gas sputter-etch. For n-type GaAs a 1-h exposure at 250°C was sufficient, whilst n-type Si required a 1-h exposure to the hydrogen plasma at 300°C to passivate the damage. In each case, to remove the sputter-etch damage by thermal annealing required temperatures approximately 100°C higher, for periods of approximately 2 h.     

The initial oxidation of molybdenum: IV. Epitaxial growth of oxide on molybdenum

The oxide which grows in low oxygen pressure and at temperatures between 700 and 1000 K on molybdenum is shown to be MoO₂. The epitaxial relationships between the oxide and the metal (100), (110) and (111) surfaces are given. The epitaxial relationships of oxide on the molybdenum (100) and (110) surfaces are geometrically equivalent. The oxide grows on the (111) molybdenum surface with no major oxide plane parallel to the substrate. It is suggested that the epitaxy of MoO₂ on the (111) surface is a consequence of growth on {211} molybdenum facets. The atomic positions in the pairs of interfacial planes found are given. There is little agreement between the positions of ions in the oxide and substrate lattice sites. Only in the postulated case of MoO₂ on {211} Mo facets is a small misfit found.     

Origin of enhanced Ge interdiffusion at the initial stage of Ge deposition on Si(5 5 12)-2 × 1: Tensile stress induced by substrate chain structures

By combined investigation of STM and synchrotron PES on Ge/Si(5 5 12)-2 × 1 at 530 °C, it has been found that, in addition to the upward-relaxed surface Si atoms, a subsurface Si atom is also readily replaced by an arriving Ge atom at the initial adsorption stage. Such enhanced interdiffusion is due to a unique character of one-dimensional chain structures of the reconstructed substrate, such as π-bonded and honeycomb chains not existing on other low-index Si surfaces such as Si(001)-c(4 × 2) and Si(111)-7 × 7, applying a tensile surface stress to the neighbouring subsurface atoms. Interdiffusion of Ge having lower surface energy induces adsorption of the displaced Si atoms on the surface to form sawtooth-like facets composed of (113)/(335) and (113)/(112) with arriving Ge atoms until the surface is filled with those facets. Such displacive adsorption is the origin of high Si concentration of formed facets.     

Atomic Models of the Si(110)-5 × 8 and Ge(110)-c(10 × 8) Surfaces

Journal of Experimental and Theoretical Physics - The atomic models of the Si(110)-5 × 8 and Ge(110)-c(10 × 8) surfaces, which are based on a universal building block for the family of...     

Electronic and structural properties of hydrogen on semiconductor surfaces

In this paper we will review the scientific literature which addresses the atomic geometry and electronic structure of clean and hydrogenated semiconductor surfaces. In particular, results related to vibrational studies will be presented. First, surfaces of elemental semiconductors (Ge, Si), Ge/Si-alloys, and III–V compound semiconductors chemisorb in a first stage atomic hydrogen by saturating surface atom dangling bonds. In a second step surface bonds are broken and a change of the geometrical structure results. Finally, higher hydrogen exposures are able to etch semiconductor surfaces. Best understood to date are surfaces of Si(1 0 0), Si(1 1 1), Ge_xSi_1−x(1 0 0), and III–V's after cleavage which have been modeled by dimerized and undimerized structures. (1 0 0) surfaces of III–V semiconductors, like GaAs and InP, tend to be dimerized, too.     

A CLUSTER MODEL METHOD AND ITS APPLICATIONS TO CHEMISORPTIONS ON SEMICONDUCTOR SURFACES

In the present paper the cluster model and charge self-consistent method are used to study the chemisorpti on Si(lll1), Ge(111), and GaAs(110) surfaces. The parameters in the calculations are selected to fit the respective bulk energy bands of Si, Ge, and GaAs. Some general rules of chemisorpti on Si(ll1) and Ge(ll1) are investigated and speculated. The three-fold hollow site geometry is favorable for group iii metals on Si(lll), whereas the one-fold top site is more stable for group vii elements, the reason being probably one of the favorable charge distribution. However, the situation for chemisorpti on Ge(ll1) is somewhat different. The adsorptions of group iii and v elements on GaAs(110) are also considered. The possible chemisorption geometries and the related electronic states for these systems are calculated and discussed.     

Direct observation of the atomic structure of W {100} surfaces

Fully resolved atomic images of the W {100} plane are obtained with the field ion microscope at 21°K. The image structure is consistent with the (1 × 1) structure. If shifts of atoms in the 〈110〉 directions parallel to the plane have occurred as derived from LEED investigations in the temperature range of 100–370°K, then the shifts at 21°K are too small to be observed in the FIM.     

Chemical interactions in noncontact AFM on semiconductor surfaces: Si(111), Si(100) and GaAs(110)

Total-energy pseudopotential calculations are used to study the imaging process in noncontact atomic force microscopy (AFM) on Si(111), Si(100) and GaAs(110) surfaces. The chemical bonding interaction between a localised dangling bond on the atom at the apex of the tip and the dangling bonds on the adatoms in the surface is shown to dominate the forces and the force gradients and, hence, to provide atomic resolution. The lateral resolution capabilities are tested in both the Si(100) and the GaAs(110) surfaces. In the first case, the two atoms in a dimer can be resolved due to the dimer flip induced by the interaction with the tip during the scan, while in the GaAs(110), we identify the anion sublattice as the one observed in the experimental images.     

Hydrogen chemisorption on the 100 (2 × 1) surfaces of Si and Ge

This paper combines a theoretical study of the Si(100) surface having a monolayer of atomic hydrogen chemisorbed to it with an experimental study of the analogous Ge(100) and Ge(110) surfaces. In the theoretical work the underlying (100) silicon surface is taken to be reconstructed according to the Schlier-Farnsworth-Levine pairing model with the hydrogen located on the unfilled tetrahedral bonds of this structure. Self-consistent calculations of the electronic potential, charge density, spectrum, and occupied surface density of states are carried out. The force on the hydrogen atoms is then calculated using the Hellman-Feynman theorem. This force is found to be close to zero, confirming that the hydrogen atoms are indeed at the equilibrium position for the chosen silicon geometry. Features in the calculated photoemission spectrum for the Si(100) 2 × 1 : H surface are discussed in terms of related features in the photoemission spectrum of Si(111) : H, but are found not to agree with the previously measured photoemission spectrum of Si(100) 2 × 1 : H. Measured photoemission and ion-neutralization spectra for Ge(100) 2 × 1 : H agree in their major features with what is calculated for Si(100) 2 × 1 : H, however, suggesting that the Ge(100) 2 × 1 : H surface is reconstricted according to the pairing model. Similarly, measured spectra for clean Ge(100) 2 × 1 agree with calculations for the row dimerized Si(100) 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.     

Phase transitions on clean Si(110) surfaces

The properties of the structure of clean Si(110) surfaces have been investigated by LEED. The phase transitions between surface structures Si(110)?(4 × 5), Si(110)?(2 × 1) and Si(110)(5 × 1) take place at about 600 and 750°C. The time of reconstruction from the high temperature phase to the low temperature phase may exceed the time of the sample cooling. That explains why the Si(110)?(2 × 1) and the Si(110)?(5 × 1) superstructures may be seen at room temperature. Surface defects favour the retaining of high temperature phases on the surface at room temperature. The transition from the Si(110)?(5 × 1) structure to the Si(110)?(2× 1) structure and conversely in the temperature range of 720–750°C apparently occurs through formation of the intermediate structures Si(110)?(7 × 1) and Si(110)?(9 × 1). The models are given of superstructures observed by LEED.