Ordered mixed surface structures formed by coadsorption of dissimilar metal atoms on Cu(0 0 1)

We have found that various ordered mixed surface structures are formed by coadsorption of two dissimilar metal atoms on Cu(0 0 1) at room tepmerature, using low-energy electron diffraction (LEED) I-V analysis. As coadsorbates, we employed Mg, Bi, Li and K, and surface structures formed by the coadsorption systems of (Mg, Li), (Mg, K) and (Mg, Bi) are presented. A tensor LEED analysis provided detailed geometries of the coadsorbates and the substrate surface. It was found that the surface structures in the above three coadsorption sytems exhibit the restructuring of the Cu(0 0 1) surface. The phase separation into individual adsorbates does not take place, implying that some additional stabilization arises. We demonstrate two origins for the stabilization of the ordered mixed surface structures on Cu(0 0 1). Structures and features formed by the individual adsorption of Mg, Bi, Li and K atoms on Cu(0 0 1) are described first, then those of (2√2×√2)R45°-Mg,Li, (√5×√5)R26.7°-Mg,K, c(2×2)-Mg,Bi, and c(6×4)-Mg,Bi structures formed by the coadsorption are presented. We consider on the basis of the determined structural parameters the question why ordered mixed surface structures are formed instead of the phase separation.     

Growth and alloying of submonolayer Cu on Pt(12 12 11)

A detailed comparative study of Cu growth on the vicinal surface Pt(12 12 11) has been performed with helium atom scattering (HAS) and medium energy ion scattering (MEIS). These techniques are ideally complementary in that HAS is extremely sensitive to the electronic structure of the surface layer, while MEIS accurately probes the atom core structure of the surface. By combining these two techniques it has been possible to measure the initial structure of Cu on the stepped Pt surface and to study how the Cu redistributes across the surface and into the bulk on annealing. The HAS and MEIS data identify two significant diffusion transitions on the surface occurring at temperatures of 450 and 600 K.     

The adsorption properties of PdZnx alloy on Pd(1 0 0): Preparation and characterization

The formation of PdZn_x alloy on Pd(1 0 0) and its characteristics were investigated by various methods, such as photoelectron, auger-electron, electron energy loss, thermal desorption spectroscopic methods and work-function measurement. The alloy was produced by the decomposition of diethyl zinc on Pd(1 0 0). The alloy surface reacts with O₂ and ZnO_x is formed. The reactivity of alloy to hydrogen is similar to that of K/Pd. The stability of adsorbed CO is lower than on clean Pd(1 0 0).     

90°coupling in (Fe/Cr/Fe)AFM/Cr/Fe system epitaxially grown on GaAs(0 0 1)

Single-crystalline (Fe/Cr/Fe)_AFM/Cr/Fe structures were epitaxially grown on atomically flat GaAs(0 0 1). Choosing the same thickness of the antiferromagnetically (AFM) coupled Fe layers in the bottom (Fe/Cr/Fe)_AFM structure, their net magnetization is balanced to zero, in particular up to a spin-flop transition when the field is applied along the [1 1 0] direction. For the Cr thicknesses at which the top Fe layer is weakly magnetically coupled to the bottom (Fe/Cr/Fe)_AFM structure, at low fields, the magneto-optical Kerr effect and/or SQUID signal from the sample corresponds to the top Fe layer only. An influence of the Cr spin structure on the magnetization reversal in the Fe layer is reported. In particular, a strong increase of coercivity (by a factor of 12) is found at low temperatures. A 90° coupling is detected which affects the minor loops measured along the [−1 1 0] and [1 0 0] directions.     

Effect of the variation of temperature on the structural and optical properties of ZnO thin films prepared on Si (1 1 1) substrates using PLD

ZnO thin films were prepared on Si (1 1 1) substrates at various temperatures from 250 to 700 °C using pulsed laser deposition (PLD) technique in order to investigate the structural and optical properties of the films. The structural and morphological properties of the films were investigated by XRD and SEM measurements, respectively. The quality of the films was improved with the increase of the temperature. By XRD patterns, the FWHMs of the (0 0 2) peaks of the ZnO films became narrower when the temperatures were above 500 °C. The FWHMs of the peaks of (0 0 2) of the films were as narrow as about 0.19° when films were grown at 650 and 700 °C. This indicates the superior crystallinity of the films. The optical properties of the films were studied by photoluminescence spectra using a 325 nm He-Cd laser. The two strongest UV peaks were found at 377.9 nm from ZnO films grown at 650 and 700 °C. This result is consistent with that of the XRD investigation. Broad bands in visible region from 450 to 550 nm were also observed. Our works suggest that UV emissions have close relations with not only the crystallinity but also the stoichiometry of the ZnO films.     

Energetics of Ge addimers on the Si(1 0 0) and Ge(1 0 0) surfaces: a comparative study

The adsorption energetics of Ge dimers on the (1 0 0) surfaces of Ge and Si has been investigated using the first-principles molecular dynamics method. Four high-symmetry configurations have been considered and fully relaxed. The most stable configuration for Ge dimers on Si(1 0 0) is found to be in the trough between two surface dimer rows, oriented parallel to the substrate Si dimers. These results are consistent with recent experimental studies of the system using the scanning tunneling microscopy (STM), and help to clarify some existing controversies on the interpretation of the STM images. In contrast, for Ge dimers on Ge(1 0 0), the most stable configuration is on top of the substrate dimer row.     

Au8 cluster adsorption on Si(100):2 × 1 asymmetric surface studied by a first principles calculation

In this work, we investigate the adsorption of Au₈ cluster onto H-terminated Si(100):2 × 1 asymmetric surface by density functional theory within local density and generalized gradient approximations. We study the site-dependent shape of Au₈ cluster, adsorption energies, band structures and the corresponding charge distribution. We show that the electronic properties of the cluster and substrate complex change with the location of the cluster on the surface.     

Evolution of interface diffusion and structure of Ni films sputter-deposited on Si(0 0 1)

Ni films were deposited on Si(0 0 1) substrates at 190°C by dc plasma-sputtering in Ar gas in order to investigate the Ni diffusion phenomena into the substrate and its effect on the structure of Ni films. The deposition time was 10, 15 or 30 min. The Ni/Si samples were studied by cross-sectional transmission electron microscopy and Rutherford backscattering. Ni adatoms are confirmed to diffuse into the Si substrate forming a diffusion layer. The diffusion layer consists of two regions. The first one is of homogeneous thickness and locates adjacent to the interface of film and substrate. The second one consists of several isosceles triangles with vertex angle of about 70° standing on the front of first region. Both the thickness of the first region and the number of triangles in the second region increase with increasing deposition time. The compositional ratio of Ni to Si in the diffusion layer is 1.3±0.1. The Ni films have a lot of voids at the interface and a rough surface. The density of the film is estimated to be 25% lower than that of bulk Ni. The thickness of the Ni films does not increase linearly with deposition time.     

Adsorption of single Ag and Cu atoms on regular and defective MgO(0 0 1) substrates: an ab initio study

The DFT slab calculations were performed for Ag and Cu atoms adsorbed on both regular and defective MgO(0 0 1) substrates. Both metal atoms and surface O vacancies (F_s centers) were distributed uniformly with a concentration of one Ag, Cu or F_s per 2×2 surface supercell. Surface O²⁻ ions are energetically more preferable for metal-atom adsorption on a regular substrate as compared to Mg²⁺ ions. The nature of the interaction between Ag or Cu adatoms and a defectless MgO substrate is physisorption (despite the difference in the adsorption energies: 0.62 vs. 0.39 eV per Cu and Ag adatom, respectively). Above the F_s centers, metal atoms are bounded much stronger when compared with regular O²⁻ sites (2.4  vs. 2.1 eV per Cu and Ag adatoms, respectively). This is accompanied by a substantial charge transfer towards each adatom (Δq_Cu=0.41e and Δq_Ag=0.32e) as well as a formation of partly covalent Me-F_s bonds across the interface (Mulliken bond populations p_Cu-Fs=0.25e and p_Ag-Fs=0.33e).     

Effect of Pb(Zn1 / 2W1 / 2)O3 introduction on perovskite development and dielectric properties of (Ba,Pb)TiO3

Powders of a Pb(Zn_1 / 2W_1 / 2)O₃-introduced BaTiO₃-PbTiO₃ system were prepared. A two-step calcination route of a B-site precursor method was employed to promote perovskite formation. The overall effects of the Pb(Zn_1 / 2W_1 / 2)O₃ incorporation on changes in crystalline aspects as well as dielectric properties were explored.     

Structural,electrical and photoluminescence properties of ZnO:Al films grown on MgO(0 0 1) by direct current magnetron sputtering with the oblique target

ZnO:Al films were deposited on MgO(0 0 1) substrates at 300 K and 673 K by direct current magnetron sputtering with the oblique target. The Ar pressure was adjusted to 0.4 Pa and 1.2 Pa, respectively. All the films have a wurtzite structure and a c-axis orientation in the film growth direction. The films deposited at 300 K initially grow with thin columnar grains and subsequently grow with large granular grains on the thin columnar grains. However, the films grown at 673 K consist mainly of dense columnar grains perpendicular to the substrate surface. The ZnO:Al film deposited at 673 K and 0.4 Pa has the lowest resistivity, the highest free electron concentration and Hall's mobility. A temperature dependence of the resistivity within 5–300 K reveals that the films grown at 300 K exhibit a semiconducting behavior and those grown at 673 K show a metal–semiconductor transition. The carrier transport mechanism is Mott's variable range hopping in the temperature range below 90 K for all the films and thermally activated band conduction above 215 K for the films grown at 300 K. Room temperature photoluminescence spectra for wavelengths between 300 nm and 800 nm reveal mainly blue-green emissions centered at 452 nm, 475 nm and 515 nm.     

Symbolic computation and construction of soliton-like solutions to the (2 + 1)-dimensional dispersive long-wave equations

By means of a new Riccati equation expansion method, we consider the (2 + 1)-dimensional dispersive long-wave equations , η_t+(uη+u+u_xy)_x=0. As a result, we not only can successfully recover the previously known formal solutions obtained by known tanh function methods but also construct new and more general formal solutions. The solutions obtained include the nontravelling wave and coefficient functions’ soliton-like solutions, singular soliton-like solutions, triangular functions solutions.     

A comparative study of the properties of thermally evaporated CuIn2n + 1S3n + 2 (n = 0, 1, 2 and 3) thin films

CuInS₂, CuIn₃S₅, CuIn₅S₈ and CuIn₇S₁₁ compounds were synthesized by the horizontal Bridgman method using high-purity copper, indium and sulphur elements. Crushed powders of these ingots were used as raw materials for the vacuum thermal evaporation. So, CuIn_2n + 1S_3n + 2 (n = 0, 1, 2, and 3) thin films were deposited by single source vacuum thermal evaporation onto glass substrates heated at 150 °C. The structural, compositional, morphological, electrical and optical properties of the deposited films were studied using X-ray diffraction (XRD), energy dispersive X-ray, atomic force microscopy and optical measurement techniques. XRD results revealed that all the films are polycrystalline. However, CuInS₂ and CuIn₃S₅ films had a chalcopyrite structure with preferred orientation along 112 while CuIn₅S₈ and CuIn₇S₁₁ films exhibit a spinel structure with preferred orientation along 311. The absorption coefficients of the all CuIn_2n + 1S_3n + 2 films are in the range of 10⁻⁴ and 10⁻⁵ cm⁻¹. The direct optical band gaps of CuIn_2n + 1S_3n + 2 layers are found to be 1.56, 1.78, 1.75 and 1.30 eV for n = 0, 1, 2, and 3, respectively. CuIn₃S₅ and CuIn₅S₈ films are p type with electrical resistivities of 4 and 12 Ω cm whereas CuInS₂ and CuIn₇S₁₁ are highly compensated with resistivities of 1470 and 1176 Ω cm, respectively.     

Design and fabrication of InxGa1 − xN/GaN solar cells with a multiple-quantum-well structure on SiCN/Si(111) substrates

The fabrication and characterization of In_xGa_1 − xN/GaN-based solar cells that use In_xGa_1 − xN multiple quantum wells (MQWs) and a SiCN/Si(111) substrate are reported. Solar cell operation with a low dark current density (J_d), a high open-circuit voltage (V_oc), a high short-circuit current density (J_sc), and a high fill factor (FF) is demonstrated. It was found that the proposed device and fabrication technology are applicable to the realization of solar cells with a low J_d of 2.14 to 8.88 μA/cm², a high V_oc of 2.72 to 2.92 V, a high J_sc of 2.72 to 2.97 mA/cm², and a high FF of 61.51 to 74.89%. The device performance with various quantum-well configurations was investigated under an air mass 1.5 global solar spectrum. A high photovoltaic efficiency of 5.95% in the MQW sample over the p-i-n sample was observed.     

Diffusion of a vacancy on Fe(1 0 0): A molecular-dynamics study

The diffusion of a surface vacancy on Fe(1 0 0) has been studied at various temperatures by means of molecular-dynamics simulations in conjunction with a many body potential in the context of the embedded atom method. This interatomic potential was recently constructed by fitting its parameters to both experimental and first-principles results. From the analysis of the vacancy jumps, three main diffusion mechanisms have been investigated. The first one corresponds to the migration of the vacancy on the surface layer (intra-layer jumps) by hopping to a neighboring site, while the two others involve the participation of an atom of the second layer (inter-layer jumps) as well. The temperature dependence of the associated diffusion coefficients follows an Arrhenius behavior, from which the migration energies and pre-exponential factors were deduced. It was found that one of the mechanisms corresponding to inter-layer jumps is energetically slightly favored over the two other processes and in addition, its diffusivity is about six times higher than that of the two others. Our results show that the contribution of vacancy diffusion to mass transport is important.     

Annealing effects on microstructure and mechanical properties of sputtered multilayer Cr(1 − x)AlxN films

Multilayer Cr_(1 − x)Al_xN films with a total thickness of 2 μm were deposited on high-speed steel by medium frequency magnetron sputtering from Cr and Al-Cr (70 at.% Al) targets. The samples were annealed in air at 400 °C, 600 °C, 800 °C and 1000 °C for 1 hour. Films were characterized by cross-sectional scanning electron microscopy and X-ray diffraction analysis. The grain size of the as-deposited multilayer films is about 10 nm, increasing with the annealing temperature up to 100 nm. Interfacial reactions have clearly changed at elevated annealing temperatures. As-deposited films' hardness measured by nanoindentation is 22.6 GPa, which increases to 26.7 GPa when the annealing temperature goes up to 400 and 600 °C, but hardness decreases to 21.2 GPa with further annealing temperature increase from 600 to 1000 °C. The multilayer film adhesion was measured by means of the scratch test combined with acoustic emission for detecting the fracture load. The critical normal load decreased from 49.7 N for the as-deposited films to 21.2 N for the films annealed at 1000 °C.     

Fabrication and characterization of transparent MEH-PPV/n-GaN (0 0 0 1) heterojunction devices

n-GaN/MEH-PPV thin film heterojunction diode was fabricated by depositing MEH-PPV thin film using spin-coating process on n-GaN (0 0 0 1). The junction properties were evaluated by measuring I-V characteristics. I-V characteristics exhibited well defined rectifying behavior with a barrier height of 0.89 eV and ideality factor of 1.7. The optical band gap of the MEH-PPV film using optical absorption method was found to be 2.2 eV and the fundamental absorption edge in the film is formed by the direct allowed transitions. At higher electric fields, the conductivity mechanism of the film shows a trap charge limited current mechanism. The obtained results indicate that the electronic parameters of the heterojunction diode are affected by properties of MEH-PPV organic film.     

Electron energy loss spectroscopy study of the effect of low-energy Ar-ion bombardment on the surface structure and composition of Pt80Co20 (1 1 1) alloy

Electron energy loss spectroscopy has been employed for investigation of the effect of 600 eV Ar⁺-ion irradiation in the dose range 7×10¹⁶-4×10¹⁷ ions/cm² on the atomic structure and surface composition of alloy Pt₈₀Co₂₀(1 1 1). A method of the layer-by-layer reconstruction of the lattice interplanar distance changes based on the analysis of the plasmon spectra excitation was proposed. The ion bombardment was shown to result in a non-monotonic variation of the lattice interplanar distance due to formation of the stable defects, with the topmost layer being in the state of compression. Using the ionization energy loss spectra, a layer-by-layer concentration profile of the alloy components was reconstructed for different doses of ion irradiation of the surface. The Ar⁺-ion bombardment of the alloy was found to result in the preferential sputtering of Co and in the enrichment of the near-surface region by Pt atoms with formation of an altered layer, which is characterized by a non-monotonic concentration profile dependent on the irradiation dose. The results obtained are discussed in the framework of the models of preferential sputtering and radiation-induced segregation.     

DFT study of the coverage effects for Al adsorption on Si(1 1 1) surfaces

Density functional theory (DFT) calculations have been carried out to investigate the interactions between the Si(1 1 1) surface and the Al adatoms. Different adsorption sites and coverage effects have been considered. For low Al coverage, the threefold-filled adsorption site is the most energy favored site. With the increase of Al coverage, adatom-adatom interactions become increasingly important and Al atomic chains or clusters are formed. With the clean Si(1 1 1) surface of metallic feature, we found that 1/3 ML Al adsorption leads to a semiconducting surface. The results for the electronic behavior suggest the formation of the polarized covalent bonding between the Al adatom and the Si(1 1 1) surface.     

Characterization of MgxZn1 − xO thin films grown on sapphire substrates by metalorganic chemical vapor deposition

Wurtzite-structure Mg_xZn_1 − xO materials with five different compositions of x from 0 to 0.14 were grown on sapphire substrates by metalorganic chemical vapor deposition. It was found that increasing Mg content in the Mg_xZn_1 − xO not only increased the band gap energy of the film but was also beneficial to the epitaxial growth of p-type Mg_xZn_1 − xO without using any doping sources. In addition, the combined ultraviolet photoluminescence (PL) and Raman scattering spectra were measured with PL-Raman signals obtained together, showing a blue-shift of PL band and variation of resonant Raman multi-order longitudinal optical phonon modes with an increase of Mg content.