Photoemission spectroscopy at MOVPE-prepared InGaAs(100) surface reconstructions

Angular resolved ultraviolet photoemission spectroscopy at BESSY was employed to study the electronic structure of the three different, (4 × 3)-, (2 × 4)-, and (4 × 2)-surface reconstructions of In_0.53 Ga_0.47As, which was grown lattice-matched to InP(100). The surfaces have been prepared using metal organic vapor phase epitaxy (MOVPE). For spectroscopy, a dedicated transfer system was employed and samples were transferred contamination-free from the MOVPE reactor to UHV-based analysis tools. For the different surface reconstructions, the Γ ? Δ ? X direction was scanned while varying the photon energy between 10 eV and 28 eV. We observed two surface states in the photoelectron spectra on all of these surface reconstructions in addition to the bulk derived valence band emissions. Different binding energies of the surface states originating from different surface band bending were detected and described.     

Influence of sublayer atoms on Si(100) surface reconstructions

Influence of sublayer atoms on Si(100) surface reconstruction has been examined with density functional theory and molecular dynamic simulation. We found that the displacements of sublayer atoms under the buckled dimer affect the motions of their neighboring atoms and thus play an important role in determining the surface reconstructions. The present results reveal the relationship between the surface dimer reconstruction and the motion of the sublayer atoms and provide an account for experimental observations of Si(100) surface reconstructions at very low temperatures.     

Semiconducting surface reconstructions of p-type Si(100) substrates at 5 K

We report scanning tunneling microscopy (STM) studies of the technologically important Si(100) surface that reveal at 5 K the coexistence of stable surface domains consisting of the p(2 x 1) reconstruction along with the c(4 x 2) and p(2 x 2) reconstructions. Using highly resolved tunneling spectroscopic measurements and tight binding calculations, we prove that the p(2 x 1) reconstruction is asymmetric and determine the mechanism that enables the contrast variation observed in the formation of the bias-dependent STM images for this reconstruction.     

Corrosion related properties of iron(100) surface in liquid lead and bismuth environments:A first-principles study

The corrosion of steels in liquid metal lead （Pb） and bismuth （Bi） is a critical challenge in the development of accel-erator driven systems （ADS）. Using a first-principles method with a slab model, we theoretically investigate the interaction between the Pb （Bi） atom and the iron （Fe） （100） surface to assess the fundamental corrosion properties. Our investigation demonstrates that both Pb and Bi atoms favorably adsorb on the （100） surface. Such an adsorption decreases the energy required for the dissociation of an Fe atom from the surface, enhancing the dissolution tendency significantly. The seg- regation of six common alloying elements （Cr, A1, Mn, Ni, Nb, and Si） to the surface and their impacts on the corrosion properties are also considered. The present results reveal that Si seems to have a relatively good performance to stabilize the surface and alleviate the dissolving trend caused by Pb and Bi.     

Theoretical study of the properties of adsorbed oxygen complexes on a Si(100) surface

The results from quantum-chemical calculations of the properties of adsorbed oxygen complexes on a Si(100) surface are presented. Semi-empirical MNDO quantum-chemical modeling, implemented in the MOPAC software package, is used to model the physicochemical properties and estimate the energy parameters. The dependences of the total energy of the silicon cluster-oxygen system are calculated in dependence on the location of oxygen in the Si(100) surface layer, and the geometrical and electron characteristics of the equilibrium states of a cluster with adsorbed oxygen.     

Stability of FeAl(110) alloy surface structures: a first-principles study

We have studied the stability of FeAl(110) alloy surface structures by first-principles calculations. A general method is employed to determine the allowed chemical potential range for the surface structures of alloys with several bulk ground state structures. We show that there are three stable surface structures, the Fe:Al=1:1, Fe:Al=1:2 and Fe:Al=1:3 surface structures, within the allowed chemical potential range for FeAl bulk. In the three stable surface structures, surface buckling extends deep into the bulk layers. For the Fe:Al=1:1 surface structure, the surface Al atoms displace outwards and surface Fe atoms move inwards relative to their bulk positions. The Fe:Al=1:2 and Fe:Al=1:3 surfaces show large surface rippling due to composition reconstruction of the surface.     

Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces

First-principles phase diagrams of bismuth-stabilized GaAs- and InP(100) surfaces demonstrate for the first time the presence of anomalous (2x1) reconstructions, which disobey the common electron counting principle. Combining these theoretical results with our scanning-tunneling-microscopy and photoemission measurements, we identify novel (2x1) surface structures, which are composed of symmetric Bi-Bi and asymmetric mixed Bi-As and Bi-P dimers, and find that they are stabilized by stress relief and pseudogap formation.     

High-resolution phonon study of the Ag(100) surface

Using high-resolution electron energy loss spectroscopy the phonon dispersion of Ag(100) has been studied at two different sample temperatures of 86 and 300 K. The dominant feature in the spectra corresponds to the Rayleigh wave. Its full dispersion is determined along the ΓX high symmetry direction in the first and second Brillouin zones. The Rayleigh phonon maximum at the X point shows a redshift with increasing temperature. This is explained based on a surface anharmonicity with an anharmonicity constant of 0.014, comparable to the value reported for Cu(100). In the vicinity of the Γ point two additional phonon features have been discovered at about 110 and 160 cm(-1), which are tentatively assigned to high density of states features from the bulk phonon bands. However, the observed steep dispersion is in contrast to theoretical calculations. Along ΓX two surface resonance branches have been observed with maximum frequencies in the range of 90-110 cm(-1) near to the zone boundary. These branches agree with helium atom scattering data where available, but are not predicted by theory.     

Theoretical analysis of ARUPS of a Si(100) surface at room temperature

ARUPS spectra of a Si(100) surface with disorder perpendicular to the dimer row are studied by the tight-binding method for the ensemble of surface buckled dimers. We assume order along the row. Results of ARUPS experiment on the surface at room temperature agree qualitatively with calculated results for disordered structure in which the distance to the next buckled dimer along the row and the height of the buckled dimer change alternately along the row. Peaks of two branches observed in a recent experiment at room temperature appear distinctly in calculated results as long as the short range order among the rows is not weak. The intensity of the two branches is very small compared to the other for conventional structure of the surface.     

Theoretical study of the Cl-passivated Si(111) surface

The Cl-passivated Si(111) surface is studied using density functional theory, in conjunction with the B3LYP functional and the cluster model. We compute the Si–Cl frequency and the Si–Cl bond energy for R₃SiCl, and the abstraction barrier for the reaction R₃SiCl+H→R₃Si+HCl using the B3LYP approach. We calibrate the B3LYP bond energy and the abstraction barriers using the values obtained using the G2MP2, G2 and CCSD(T) approaches. Our computed B3LYP Si–Cl frequency of 555 cm⁻¹ is in good agreement with the experimental value of 588 cm⁻¹. The shift in the Si–Cl frequency as surface chlorine is added to the cluster agrees with experimental observations.     

Theoretical study of oxygen chemisorption on (111) and (100) silicon surfaces

The chemisorption of atomic oxygen on (111) and (100) silicon surfaces has been studied by the MNDO method using a cluster approach. The results show that, for both surfaces, chemisorption occurs preferentially on bridge positions, but chemisorption on top positions can play a significant role especially for the (111) surface.     

Kinetics in surface reconstructions on GaAs(001)

We have successfully controlled the surface structures of GaAs(001) by changing incident As-molecular species. Under As4 fluxes, the c(4 x 4) reconstruction with Ga-As dimers [c(4 x 4)alpha structure] is obtained, but the formation of three As-As dimer structures [c(4 x 4)beta structure] is kinetically limited. On the other hand, the structure change from the (2 x 4), through c(4 x 4)alpha, to c(4 x 4)beta phases is observed under As2 fluxes. We found that the c(4 x 4)alpha structure is energetically metastable and provides a kinetic pathway for the structure change between the (2 x 4) and c(4 x 4)beta phases under As2 fluxes.     

Role of surface reconstructions in (111) silicon fracture

The (111) cleavage in crystalline silicon was investigated by hybrid quantum/classical atomistic simulations showing that its remarkable stability is largely due to asymmetric π-bonded reconstructions of the cleavage surfaces created by the advancing crack front. Further simulations show that the same reconstructions can induce an asymmetric dynamical response to added shear stress components. This explains why [211] upward steps are much more common than [211] downward steps on (111) cleavage surfaces, while "zigzag" cleavage with alternated (111) and (111) facets will still occur in crystal samples fractured under [110] uniaxial loading.     

New Ga-enriched reconstructions on the GaAs(001) surface

To prepare structure-ordered GaAs(001) surfaces at low temperatures, GaAs(001) surfaces coated with native oxides were exposed in an atomic hydrogen flow in the temperature range 280–450 °C. The new Ga-enriched GaAs(001) surfaces with the (4 × 4) and (2 × 4)/c(2 × 8) reconstructions were prepared and studied by the methods of X-ray photoelectron spectroscopy, low-energy electron diffraction, and high-resolution characteristic electron energy loss spectroscopy. For the GaAs(001)-(2 × 4) surface, the structure of the Ga-stabilized surface has been proposed and ab initio computed within the (2 × 4) Ga-trimer unit cell model.