Atomic and electronic structure of steps and kinks on MgO(100) and MgO(110)

The electronic and atomic structure of vicinal MgO surfaces are studied using a quantum self-consistent method associated with a geometry optimization code. 10n, (n + 1)0n and n1n surfaces, with periodic monoatomic steps separating {001} or {101} terraces, are considered. Diatomic steps along the {10n} orientation and periodic kinks on the {3 1 10} surface are also modelled. We assign most electronic peculiarities of stepped surfaces to the values of the Madelung potential acting on the under-coordinated atoms, which is a function of their first and second coordination numbers. An analytical model is proposed to explain the bond contractions around these atoms. Finally the microscopic contributions to the step energy are discussed, together with the strength of the step interaction as a function of their separation.     

Vicinal and on-axis surfaces of 6H-SiC(0001) thin films observed by scanning tunneling microscopy

Surfaces of 6H-SiC(0001) homoepitaxial layers deposited on vicinal (3.5° off (0001) towards [11 0]) and on-axis 6H---SiC wafers by chemical vapour deposition have been investigated using ultra-high vacuum scanning tunneling microscopy. Undulating step configurations were observed on both the on-axis and the vicinal surfaces. The former surface possessed wider terraces than the latter. Step heights on both surfaces were 0.25 nm corresponding to single bilayers containing one Si and one C layer. After annealing at T>1100°C for 3–5 min in UHV, selected terraces contained honeycomb-like regions caused by the transformation to a graphitic surface as a result of Si sublimation. A model of the observed step configuration has been proposed based on the observation of the [ 110] or [1 10] orientations of the steps and energetic considerations. Additional deposition of very thin (2 nm) SiC films on the above samples by gas source molecular beam epitaxy was performed to observe the evolution of the surface structure. Step bunching and growth of 6H---SiC layers and formation of 3C---SiC islands were observed on the vicinal and the on-axis surfaces, respectively, and controlled by the diffusion lengths of the adatoms.     

Instability and wavelength selection during step flow growth of metal surfaces vicinal to fcc(001)

We study the onset and development of ledge instabilities during growth of vicinal metal surfaces using kinetic Monte Carlo simulations. We observe the formation of periodic patterns at [110] close packed step edges on surfaces vicinal to fcc(001) under realistic molecular beam epitaxy conditions. The corresponding wavelength and its temperature dependence are studied in detail. Simulations suggest that the ledge instability on fcc(1,1,m) vicinal surfaces is controlled by the strong kink Ehrlich-Schwoebel barrier, with the wavelength determined by dimer nucleation at the step edge. Our results are in agreement with recent continuum theoretical predictions, and experiments on Cu(1,1,17) vicinal surfaces.     

Step patterns on vicinal reconstructed surfaces

Step patterns on vicinal (2 × 1) reconstructed surfaces of noble metals Au(110) and Pt(110), miscut towards the (100) orientation, are investigated. The free energy of the reconstructed surface with a network of crossing opposite steps is calculated in the strong chirality regime when the steps cannot make overhangs. It is explained why the steps are not perpendicular to the direction of the miscut but form in equilibrium a network of crossing steps which make the surface to look like a fish skin. The network formation is the consequence of competition between the — predominantly elastic — energy loss and entropy gain. It is in agreement with recent scanning tunnelling microscopy observations on vicinal Au(110) and Pt(110) surfaces.     

Anisotropic profile decay on perturbed Au(111) vicinal surfaces

The anisotropy of the surface free energy has a large influence on the decay rate of periodic surface profiles at temperatures below the roughening temperature. This has been demonstrated by a study of the periodic surface profiles that were etched into vicinal Au(111) crystals in two orientations: with their wavevector parallel (ψ = 0) and perpendicular (ψ = π/2) to the intrinsic step direction of the vicinal surface. Due to this modulation, steps become either oscillatory in shape or remain straight, with their average separation modulated. Accordingly, profile decay is driven primarily by step self-energy (ψ = 0) or step interaction energy (ψ = π/2). The rate of decay was measured under ultra-high vacuum conditions at 750°C using a scanning tunneling microscope for imaging. A large anisotropy of decay was observed on two vicinal crystals of 1.5 and 5° miscut, with the ψ = 0 decay being much faster than with ψ = π/2). The results are evaluated and discussed in the framework of recent theory.     

A LEED study of UO2(∼100) vicinal surfaces

The ordering and faceting properties of UO₂(～100) vicinal surfaces have been studied via LEED and Auger measurements. The measurements have demonstrated a reduced tendency for step ordering on UO₂(～100) vicinal surfaces when compared to step ordering on UO₂(～111) vicinal surfaces. The UO₂(～100) vicinal surfaces were observed to decompose irreversibly into low-index facets, including prominent (100) facets, at temperatures below those needed for creation of lowest index faceting on UO₂(～111) vicinal surfaces. These properties suggest that (100) terraces, in contrast to (111) terraces, act as surface diffusion barriers that limit longrange surface communication while growing at the expense of intermediate faceting stages.     

基于蒙特卡罗方法的4H-SiC(0001)面聚并台阶形貌演化机理

针对SiC外延生长中微观原子动力学过程,建立了一个三维蒙特卡罗模型来研究偏向■或■方向4H-SiC(0001)邻晶面上台阶形貌演化过程,并且利用Burton-Cabera-Frank理论分析了其形成机理.在蒙特卡罗模型中,首先建立了一个计算4H-SiC晶体生长过程的晶格网格,用来确定Si原子和C原子晶格坐标以及联系它们之间的化学键;其次,考虑了原子在台阶面上的吸附、扩散,原子在台阶边上的附着、分离以及传输等过程;最后,为了更加详细地捕捉微观原子在晶体表面的动力学过程信息,该模型把Si原子和C原子分别对待,同时还考虑了能量势垒对吸附原子影响.模拟结果表明:在偏向■方向的4H-SiC(0001)邻晶面,有一个晶胞高度的聚并台阶形貌形成,而对于偏向■方向的邻晶面,出现了半个晶胞高度的聚并台阶形貌,该模拟结果与实验中观察到的结果相符合.最后,利用Burton-Cabera-Frank理论对聚并台阶形貌演化机理进行了讨论.     

Growth of copper phthalocyanine on hydrogen passivated vicinal silicon(1 1 1) surfaces

Using ultra-high vacuum scanning tunneling microscopy (UHV-STM), we show that copper-phthalocyanine (CuPc) grows in a well ordered manner on hydrogen passivated vicinal silicon surfaces. CuPc grows one-dimensionally parallel to the monatomic steps on the vicinal silicon surface. Surprisingly, elongated clusters of the CuPc parallel to the step directions are formed even on the middle of the terraces well away from the step edges. The one-dimensional growth mode continues even after the full monolayer coverage on the substrate which results in strongly oriented growth mode of a thin film of CuPc on the vicinal silicon surfaces.     

Interplay between atomic and mesoscopic order on gold vicinal surfaces

Self-organization on Au(1,1,1) vicinal surfaces provides a unique opportunity to study the interplay between atomic and mesoscopic order. First, experimental results demonstrate the different interactions between steps and surface reconstruction on Au(1,1,1) vicinal surfaces. Depending on the step atomic structure, lines of discommensurations are found to be either parallel or perpendicular to the step edges. This leads to a complete understanding of the mesoscopic self-organization on theses surfaces, which drastically depends on the step structure. This points out the crucial role played by the edge energy cost which can monitor the faceting periodicity in a wide range of values.     

Local electromigration model for crystal surfaces

The dynamics of crystal surfaces in the presence of electromigration is analyzed. From a phase field model with a migration force which depends on the local geometry, a step model with additional contributions is derived in the kinetic boundary conditions. These contributions trigger various surface instabilities, such as step meandering, bunching, and pairing on vicinal surfaces. Experiments are discussed.     

The study of vicinal GaAs( 100) surfaces by PAX

The adsorption of xenon at low temperatures on both GaAs(100) and vicinal surfaces has been studied using ultraviolet photoemission spectroscopy. The Xe 5p peaks show a characteristic shift to lower binding energy with surface As-depletion. Additional weak emission features seen on the vicinal planes, shifted by around 0.45 eV to higher binding energy, are attributed to Xe adsorbed at the step sites on such surfaces.     

LEED studies of adsorption on vicinal copper surfaces

As a means for studying the role of atomic steps in adsorption phenomena LEED has been used to investigate the properties of vicinal copper surfaces. Single crystalline surfaces were cut at angles up to 20° from the (100) pole along [001] and [011̄] zones. The diffraction patterns obtained for the clean surfaces and after adsorption of oxygen, nitrogen ions, carbon and sulphur are described. The emphasis of the paper is on the method of interpretation of the geometry of the patterns, which may be done by straightforward kinematic analyses. In the case of nitrogen it is found that if the steps are widely separated the structure of the layer adsorbed on the terrace is the same as that on the low index surface. When the step spacing is small, and comparable with the crystalline parameter of the adsorbed layer, modifications occur which give rise to different superlattices which extend over several terraces. Adsorption of sulphur on 〈11〉 steps can produce a change in the periodicity of the adsorbed layer parallel to the step direction. The study of diffraction patterns for vicinal surfaces with different step spacings may provide an interesting technique for verifying the interpretation of patterns for low index surfaces.     

Surface mass transport of Ag and In on vicinal Si(111)

Mass transport of Ag and In on vicinal Si(111) has been investigated by scanning Auger microscopy (SAM). Highly anisotropic surface diffusion and surface electromigration due to direct current were observed for Ag and In adatoms on 0°−, 0.5°−, 3°− and 6°−off vicinal Si(111) surfaces. The diffusion on the intermediate layer is strongly enhanced in the direction parallel to the step edge for Ag adatoms, while it is remarkably suppressed in the direction perpendicular to the step edge for In adatoms. The activation energy of the diffusion for the Ag adatoms ranged between 0.81 and 1.3 eV, while that for In adatoms increased from 0.31 to 0.66 eV with increasing the vicinal angle. The anisotropic diffusion transport is explained in terms of the step structure and the difference in the binding energy at the step site and the terrace site.     

On the microscopic origin of the kinetic step bunching instability on vicinal Si(0 0 1)

A scanning tunneling microscopy/atomic force microscopy study is presented of a kinetically driven growth instability, which leads to the formation of ripples during Si homoepitaxy on slightly vicinal Si(0 0 1) surfaces miscut in [1 1 0] direction. The instability is identified as step bunching, that occurs under step-flow growth conditions and vanishes both during low-temperature island growth and at high temperatures. We demonstrate, that the growth instability with the same characteristics is observed in two dimensional kinetic Monte Carlo simulation with included Si(0 0 1)-like diffusion anisotropy. The instability is mainly caused by the interplay between diffusion anisotropy and the attachment/detachment kinetics at the different step types on Si(0 0 1) surface. This new instability mechanism does not require any additional step edge barriers to diffusion of adatoms. In addition, the evolution of ripple height and periodicity was analyzed experimentally as a function of layer thickness. A lateral “ripple-zipper” mechanism is proposed for the coarsening of the ripples.     

Stability of metal vicinal surfaces revisited

The stability of metal vicinal surfaces with respect to faceting is investigated using empirical potentials as well as electronic structure calculations. It is proven that for a wide class of empirical potentials all vicinal surfaces between (100) and (111) are unstable at 0 K when the role of third and farther nearest neighbors is negligible. However, electronic structure calculations reveal that the answer concerning the stability of vicinal surfaces is not so clear-cut. Finally, it is shown that surface vibrations at finite temperatures have little effect on the stability of vicinal surfaces.     

Thermal and kinetic surface roughening studied by scanning tunneling microscopy and atomic force microscopy

Recent studies of thermal roughening on Si surfaces and kinetic roughening of some growing films, copper and tungsten, by using scanning tunneling microscopy and atomic force microscopy are reviewed. A logarithmic divergence of the surface height fluctuations of Si(111) vicinal surfaces is confirmed, in agreement with the theoretical prediction of rough surface in thermal equilibrium. For the kinetically formed rough surfaces, power law dependences of the interface width on the system size are clearly observed. Furthermore, the tungsten films show a short-range scaling regime and a long-range “smooth” regime. The roughness exponents α are compared with theoretical predictions: for the typical Cu electrode position condition (α=1/2), the exponent appears to be close to that found for local growth models, and for tungsten films (0.7～0.8), it is consistent with recent predictions for growth where surface diffusion is predominant.     

Model two-dimensional diffraction profiles from disordered vicinal surfaces and random island configurations

Methods for calculating model diffraction profiles of vicinal surfaces and distributions of islands are described. Modeling of rough terrace edges, and of island structures on terraces, has been performed using phenomenological Hamiltonians. The methods are developed for calculating diffraction profiles in all components, s_x, s_z, and s_y, of the momentum transfer. It is s of step structure irregularities is related to profile shape. Qualitative comparison with experiment is made based on the observed characteristics of terraces obtained from STM and LEED data of vicinal Si(OO1).     

New types of unstable step-flow growth on Si(111)-(7 x 7) during molecular beam epitaxy: scaling and universality

New types of unstable homoepitaxial growth of vicinal surfaces are studied using ex situ atomic force microscopy. The growth features are two types of step bunching with straight step edges between 700 and 775 degrees C and one type of simultaneous bunching and meandering at 800 degrees C. The results of a quantitative size scaling analysis of the straight steps are discussed from the perspective of universality classes in bunching theory.