Anharmonic effects on Be(0 0 0 1): A molecular dynamics study

Using molecular dynamics simulations and a modified analytic embedded atom method (MAEAM), the anharmonic effects of Be(0 0 0 1) surface have been studied in the temperature range from 0 K to 1400 K. The temperature dependence of the interlayer separation, mean square vibrational displacement, phonon frequencies and phonon line width, and layer structure factor are calculated. The obtained results for temperature dependence of interlayer separation and mean square displacement show that the anharmonic effects are small in the temperature range from 0 K to 1100 K. The calculated layer order parameters indicate that Be(0 0 0 1) surface loses its long-range translational order, but do not premelt up to 50 K below the bulk melting point. The surface disordering may result from strongly contracted c/a ratio of Be.     

Characteristics of boron and nitrogen species on aluminum surface

The interactions of boron and nitrogen atoms with an aluminum (0 0 1) surface have been studied by means of density functional theory (DFT). Calculations of potential energy surfaces show that the nitrogen adsorption favors the formation of stronger bond with aluminum than the boron adsorption. This study indicates that a surface substrate of nitride as the first step in boron nitride deposition on aluminum would facilitate a good adhesion of the grown film with the substrate.     

A cluster approach to hydrogen chemisorption on the GaAs(1 0 0) surface

Chemisorption properties of atomic hydrogen on the Ga-rich GaAs(1 0 0), (2×1) and β(4×2) surfaces are investigated using ab initio self-consistent restricted open shell Hartree–Fock (ROHF) total energy calculations with Hay–Wadt (HW) effective core potentials. The effects of electron correlation have been included using many-body perturbation theory through second order with the exception of β(4×2) symmetry due to computational limitations. The semiconductor surface is modeled by finite sized hydrogen saturated clusters. The effects of surface reconstruction have been investigated in detail. We report on the energetics of chemisorption on the (1 0 0) surface layer, including adsorption beneath the surface layer at an interstitial site, and also report on the possible dimer bond breaking at the bridge site. Chemisorption energies, bond lengths, and charge population analysis are reported for all considered sites of chemisorption.     

Boron and aluminum diffusion into 4H-SiC substrates

Boron and aluminum doping by diffusion into n-type 4H-SiC Si-face substrates was carried out at the temperatures of 1800-2000 °C. Secondary ion mass spectroscopy (SIMS) was employed to obtain the impurity profiles, which showed that linearly graded boron profile and shallow aluminum profiles have been achieved, which may be a promising application in SiC device fabrication, such as p-n diode or ohmic contact. Characterization of high temperature processing influence on SiC surface morphology has been performed. Elemental boron and aluminum carbide were determined to be the best candidates as an impurity source materials for realizing p-type diffusion.     

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.     

TOF-SARS study of hydrogen adsorption and desorption kinetics on Si(1 0 0)

The kinetics of atomic hydrogen isothermal adsorption and desorption on a Si(1 0 0) surface was studied using the time-of-flight scattering and recoiling spectrometry technique at temperatures below and above the thermal desorption threshold. A continuous decrease in saturation coverage with temperature under constant atomic hydrogen exposure has been observed in both regions for temperatures in the range 325-820 K. For T_S=500-650 K, the decrease is described by a kinetic model where Eley-Rideal (ER) abstraction is responsible for hydrogen removal from the surface and hydrogen coverage depends on the temperature due to the changing rate of migration from precursor to primary monohydride sites. For T_S=650 K and higher, in addition to the ER abstraction, the thermal desorption from primary monohydride sites leads to a further decrease of the saturation coverage. The first-order desorption rates after source shut-off have been measured and an activation barrier of 1.89 eV has been obtained.     

Chemisorption of OH on the H-terminated Si(0 0 1) surface

In order to reveal the etching mechanism of the H-terminated Si(0 0 1) surfaces in ultrapure water, first-principles molecular dynamics simulations of H-terminated Si(0 0 1) surfaces interacting with OH molecules were carried out on the basis of density-functional theory. It was confirmed that the interaction between two OH molecules and the surface silicon atom on the step edge breaks the Si–Si back-bond and initiates the etching process.     

Electronic structure of bulk and (0 0 1) surface layers of pyrite FeS2

The electronic structure of bulk and (0 0 1) surface layers of iron pyrite FeS₂ have been calculated using a modern ab initio pseudo-potential method. For the bulk pyrite the calculated lattice constant, position parameter of sulfur, and band gap are in agreement with experimental values. For the (0 0 1) surface it is found that surface states form a conducting band. The conducting band and the conducting band tail of the bulk conduction manifold overlap and the width of the band gap is not influenced by the surface state. The surface states arise mainly from the iron 3d orbitals in the topmost layer with a smaller contribution from the sulfur 3p states. The relaxation of iron and sulfur atoms is found to be greatest in the top most layer. The surface energy is calculated to be equal to 1.063 J/m².     

Observation of metal on Si(0 0 1) by STM/STS and its consideration based on the first principles calculations

Local density of states (LDOS) is obtained by the first principles calculation based on the density functional theory on the Si(0 0 1)2 × 1 surface and on the surface with an Al dimer. At an Al dimer, LDOS has a high intensity in the conduction band region, which cannot be seen on the Si(0 0 1)2 × 1 surface. This tendency is observed in STS measurements as well. The possibility for a microelementary analysis is presented by applying this method to other metal atoms on the Si surface. Furthermore, it is pointed out that STS measurements should be always performed at the same tip-sample separation to obtain reproducible STS spectrums.     

Phase transition and dielectric study in Ba<Subscript>0·95</Subscript>Dy<Subscript>0·05</Subscript>TiO<Subscript>3</Subscript> ceramic

Temperature and frequency dependence dielectric permittivity of Ba0·95Dy0·05TiO₃ ceramic has been studied in the temperature range of 100–350 K at the frequencies, 1 kHz, 10 kHz, 100 kHz and 1 mHz. Diffuse phase transition and frequency dispersion is observed in the permittivity-vs-temperature plots. This has been attributed to the occurrence of relaxor ferroelectric behaviour. The observed relaxor behaviour has been quantitatively characterized based on phenomenological parameters. A comparison with the Zr doped BaTiO₃ has also been presented. The microstructure of as-sintered samples shows a dense and almost uniform micrograph without any impurity phases; the grains are almost spherical with random orientation.     

Understanding spectroscopic phonon-assisted defect features in CVD grown 3C-SiC/Si(1 0 0) by modeling and simulation

New phonon-assisted defect features are observed using photoluminescence (PL) and Raman scattering spectroscopy on 3C-SiC/Si(1 0 0) films grown by chemical vapor deposition (CVD) technique. The ultraviolet excitation room-temperature (RT) PL-Raman spectra show a luminescence band near 2.3 eV due to RT recombination over the 3C-SiC indirect band gap. In addition to the strong Raman lines characteristic of Si substrate and 3C-SiC we also observed weaker impurity modes near 620, 743 and 833 cm⁻¹. These frequencies are compared with the results of Green's function simulations of impurity modes with plausible defect structures to best support the observed Raman features as well as modes of some prototypical defect center.     

The anisotropy of the upper critical field in lead-indium alloys

The anisotropy of the upper critical field H_{c 2} has been investigated for six Pb-In alloys with indium concentration ranging from 1 to 20 at%. This concentration range corresponds to 2<<4 for the impurity parameter . The measured anisotropy curves were analyzed by fitting to an expansion in cubic harmonics and it is shown that the dependence of the coefficient for the leading anisotropy term on the impurity parameter at a fixed reduced temperature and on temperature at a fixed value of the impurity parameter can be described well by theory based on nonlocality assuming nearly local conditions, provided the Fermi surface properties do not change appreciably with alloying.     

Dopant diffusion and activation induced by sub-melt laser anneal within the co-implanted p+ polycrystalline silicon gate used in CMOS technologies

Due to the continuous CMOS transistor scaling requirements, highly doped shallow junctions with improved activation have been widely investigated in recent CMOS technologies. In this scope, sub-melt millisecond laser annealing has been introduced in the integration flows to enhance dopant activation, without any additional detrimental diffusion. This MSA step impacts not only the transistor junction properties, but also the polysilicon gate depletion. This paper is devoted to the study of the MSA influence on boron and germanium co-implanted polysilicon films. A sensitive boron diffusion occurring during the laser anneal step, with or without an initial spike annealing step, has been observed. The activation energy of the boron diffusivity extracted from SIMS profiles in the laser only sequence has been found equal to 4.05 eV. In addition, it was shown that either a high temperature laser anneal sequence or a spike anneal followed by a laser anneal sequence can reach the same activation levels.     

Deposition and characterization of BN/Si(0 0 1) using tris(dimethylamino)borane

Boron nitride thin films could be deposited on Si(0 0 1) by chemical vapor deposition (CVD) at atmospheric pressure using a single source precursor. IR absorption spectra of films deposited between 750 and 1000°C using B[N(CH₃)₂]₃ (tris(dimethylamino)borane, TDMAB) as the boron and nitrogen source showed a peak absorption at ∼1360 cm⁻¹ characteristic of the in-plane vibrational mode seen in h-BN. It was noted that the mode at 800 cm⁻¹ is very weak. The observed growth rate varied exponentially with temperature in the range 850-900°C. Ellipsometry measurements were used to investigate the thickness and optical constant of the films. The refractive index, slightly lower than the bulk material, is close to 1.65-1.7 depending on the surface morphology of the films. The surface morphology of thin layers has been observed by atomic force microscopy with an increase of the surface roughness from 0.3 to 3.5 nm as the growth temperature increases from 800 to 950°C.     

Boron surface phase on Si(111): atomic structure and Si overgrowth studied by scanning tunneling microscopy and work function measurement

Surface reconstructions of boron (B) on silicon (Si) have been well known for several years. One reconstruction of special interest to us is the so called R30° boron surface phase (BSP) on Si(111). This reconstruction can occur in two different forms, one with B located on T₄ lattice sites (B-T₄), the second one with B residing in S₅ sites (B-S₅) directly underneath a Si adatom in a T₄ site. The two forms of the R30° reconstruction are expected to exhibit completely different properties due to their different chemical binding. In this paper we present work function measurements of these surface phases which clearly show their distinctively different behaviour and allow the determination of the temperature at which the boron atoms migrate from the T₄ sites to the S₅ sites. Furthermore, STM results concerning the overgrowth of BSPs with Si films of variable thicknesses and its effect on the BSP itself are shown.     

Room temperature photoluminescence property of boron-doped sol-gel silica

Room temperature photoluminescence (PL) of boron-doped silica synthesized by a combined sol-gel and heating process has been investigated. The broad PL band has been resolved into three components centered at 3.7, 3.35 and 2.7 eV, which are assigned to non-bridging oxygen hole centers (NBOHC), carbon-related impurity, and two-fold coordinated silicon atoms, respectively. The intensities of the 3.35 and 2.7 eV bands decrease with the heating temperature increasing, due to oxidation of the corresponding luminescent centers. The effect of boron doping on the formation of intrinsic defects in silica is discussed.     

The electronic effect of N impurity in an 1 0 0 edge dislocation core system in α-iron

First-principles methods are employed to investigate the structure relaxation and the electronic structure of a N impurity in an 1 0 0 edge dislocation core (DC) system in α-iron. A 96-atom cluster model is used to simulate the local environment of N impurity in the edge dislocation. By use of the DMol method, we obtained an optimized atomic configuration for the system by calculating the forces on N impurity and its neighboring Fe atoms, and by minimizing the total energy of the cluster model. The optimization results show that the N impurity moves away from compression region to a stable position in the dilated region. By use of the discrete variational (DV) method, we calculated energetic parameters (structural energy and interatomic energy) and charge distribution. From these results, one can find that N impurity has a strong interaction with its adjacent Fe atoms in the DC system. Moreover, notable charge redistribution between the N impurity and Fe atoms indicates the formation of N impurity–Fe dislocation complex, which implies the trapping effect of DC on N impurity.     

Crystal structure and electrical properties of new tungsten bronzes: BxWO3 (0.01 ≤ x ≤ 0.08)

Boron tungsten bronzes B_xWO₃ (0.01 ≤ x ≤ 0.08) were synthesized by hybrid microwave method from mixtures of WO₃ and amorphous boron powder. With the increase of boron content, the crystal structure of B_xWO₃ transforms from orthorhombic (x = 0.01) to tetragonal α (x = 0.048) and then to tetragonal β (0.07 ≤ x ≤ 0.08). The average size of crystallites is in the range of 1-10 μm. All samples show semiconducting behaviour in their temperature dependence of resistivity. The conduction behaviour above 80 K for samples with x = 0.01 and 0.08 can be explained using the variable-range hopping and thermally activated mechanism, respectively. Comparative experiments showed that boron bronze phases cannot be obtained by the microwave heating of pure WO₃ powder or a mixture of B₂O₃ and WO₃ under the same conditions.     

Effects of annealing on the damage morphologies in BF 2 + ion implanted (1 0 0) silicon

The effects of annealing on the damage morphologies and impurity redistributions in BF ₂ ⁺ ion implanted (1 0 0) silicon were studied using secondary ion mass spectrometry (SIMS), transmission electron microscopy (TEM) and Rutherford backscattering (RBS) ion beam channelling technique. An amorphized silicon layer and a heavily-damaged crystal layer containing a high density of point-defect clusters, are formed on the silicon wafer by the ion implantation. SIMS depth profiles of both boron and fluorine are almost Gaussian distribution. Both furnace annealing and rapid thermal annealing cause recrystallization of the amorphized layer and formation of dislocation loop bands out of the point defects. SIMS depth profiles for both impurities show anomalous double peaks at the same depths. These facts suggest that the primary peak is due to the peak of the Gaussian distribution and the secondary peak due to the gettering effects of residual dislocation loop band.     

Hydrogen chemisorption on the Si(1 1 1)√3 × √3R30 °-Al, -Ga, -B surfaces: An ab initio HF/DFT molecular orbital modelling using atomic clusters

A comprehensive study of atomic hydrogen chemisorption on the Si(1 1 1) √3 × √3R30 ° -Al, -Ga and -B cluster modelled surfaces is presented using Hartree-Fock/density functional theory methods. Extrapolation of the results to the extended (1 1 1) silicon surface is also discussed. It is found that the chemisorption of hydrogen on the Al and Ga terminated surfaces induces a transition from the √3 × √3 structure to a local 1 × 1: H-like reconstruction with a stable SiAl (or SiGa) sites. The subsurface boron induced √3 × √3 reconstruction is also lifted by hydrogen chemisorption but, in this case, boron adatoms are likely to be segregated on the surface, predominantly as BH or/and BH₂.