The formation and electronic structures of 3d transition-metal atoms doped in silicon nanowires

Using first-principles methods, we systematically study the mechanism of defect formation and electronic structures for 3d transition-metal impurities (V, Cr, Mn, Fe, and Co) doped in silicon nanowires. We find that the formation energies of 3d transition-metal impurities with electrons or holes at the defect levels always increase as the diameters of silicon nanowires decrease, which suggests that self-purification, i.e., the difficulty of doping in silicon nanowires, should be an intrinsic effect. The calculated results show that the defect formation energies of Mn and Fe impurities are lower than those of V, Cr, and Co impurities in silicon nanowires. It indicates that Mn and Fe can easily occupy substitutional site in the interior of silicon nanowires. Moreover, they have larger localized moments, which means that they are good candidates for Si-based dilute magnetic semiconductor nanowires. The doping of Mn and Fe atom in silicon nanowires introduces a pair of energy levels with t(2) symmetry. One of which is dominated by 3d electrons of Mn or Fe, and the other by neighboring dangling bonds of Si vacancies. In addition, a set of nonbonding states localized on the transition-metal atom with e symmetry is also introduced. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3000445]

First-principles study on rutile TiO2 quantum dots

The electronic structure of rutile TiO2 quantum dots (QDs) are investigated via the first-principles band structure method. We first propose a model to passivate the rutile TiO2 surfaces for the local density approximation calculations. In this model pseudohydrogen atoms are used to passivate the surface dangling bonds, which remove the localized in-cap surface states in the TiO2 QDs. As the size of the QD decreases, the band gap evolves as E-g(dot) = E-g(bulk) + 73.70/d(1.93), where E-g(dot) and d are the band gap and diameter of the QD, and E-g(bulk) is the band gap of the bulk rutile TiO2. The valence band maximum and the conduction band minimum states of the QDs are distributed mostly in the interior of the QDs, and they well inherit the atomic characteristics of those states of the bulk rutile TiO2.

Photoluminescence of Er-doped hydrogenated amorphous silicon nitride

Er photoluminescence (Er PL) and dangling bonds (DBs) of annealed Er-doped hydrogenated amorphous silicon nitride (a-SiN:H(Er)) with various concentrations of nitrogen are studied in the temperature range 62-300 K. Post-annealing process is employed to change the DBs density of a-SiN:H(Er). PL spectra, DBs density and H, N concentrations are measured. The intensity of Er PL displays complicated relation with Si DBs density within the annealing temperature range 200-500 degreesC. The intensity of Er PL first increases with decreasing density of Si dangling bonds owing to the structural relaxation up to 250 degreesC, and continues to increase up to 350 degreesC even though the density of Si DBs increases due to the improvement of symmetry environment of Er3+. (C) 2003 Elsevier B.V. All rights reserved.

Photoemission study of chemisorption and Fermi-level pinning at K/GaAs(100) interface with synchrotron radiation

The adsorption of K on the n-GaAs(I 0 0) surface was investigated by X-ray photoelectron spectroscopy (XPS) and synchrotron radiation photoemission spectroscopy (SR-PES). The Ga3d and As3d core level was measured for clean and K adsorbed GaAs(I 0 0) surface. The adsorption of K induced chemical reaction between K and As, and the K-As reactant formed when the K coverage theta > I ML. The chemical reaction between K and Ga did not occur, but Ga atoms were exchanged by K atoms. From the data of band bending, the Schottky barrier is 0.70 eV. The Fermi-level pinning was not caused by defect levels. The probable reason is that the dangling bonds of surface Ga atoms were filled by the outer-shell electrons of K atoms, forming a half-filled surface state. The Fermi-level pinning was caused by this half-filled surface state. (c) 2004 Elsevier B.V. All rights reserved.

Void formation and failure in InGaN/AlGaN double heterostructures

Condensed clusters of point defects within an InGaN/AlGaN double heterostructure grown by metal-organic vapor phase epitaxy on sapphire substrate have been observed using transmission electron microscopy. The existence of voids results in failure of the heterostructure in electroluminescence. The voids are 50-100 nm in diameter and are distributed inhomogeneously within In0.25Ga0.75N/AlGaN active layers. The density of the voids was measured as 10(15) cm(-3), which corresponds to a density of dangling bonds of 10(20) cm(-3). These dangling bonds may fully deplete free carriers in this double heterostructure and result in the heterostructure having high resistivity as confirmed by electrical measurement. (C) 2003 Elsevier Science B.V. All rights reserved.

Thermal influence on excimer-laser-induced electrical conductivity on polyimide film surfaces

The thermal influence on the electrical conductivity of polyimide film surfaces induced by KrF-laser irradiation was investigated, The formation of conducting phases was demonstrated to be highly temperature sensitive, as evidenced by strong dependence of the electrical conductivity on repetition rate and ambient temperature. XPS and Raman studies showed that the efficiency of the formation of conducting phases could be enhanced by the increase of temperature on irradiated polyimide film surfaces. After the disruption of polymeric chain, the carbon-enriched clusters remained on the irradiated polyimide film surfaces organized into polycrystalline graphite-like clusters responsible for electrical conductivity. The resulting dangling bonds from the decomposition process of polyimide acted as centers for the rearrangement of carbon-enriched clusters. It is suggested that the motion of radicals was promoted with increasing the temperature. Therefore the formation of polycrystalline graphite-like clusters benefited from high remaining temperature on the irradiated polyimide film surfaces. These results revealed that thermal influence played a dominant role on the formation of conducting phases.

Theoretical study on adsorption of Na+ and Na+(H2O)(n) (n=1-6) on a clean Si(111) surface

To model the adsorption of Na+ in aqueous solution on the semiconductor surface, the interactions of Na+ and Na+(H2O)(n) (n = 1-6) with a clean Si(111) surface were investigated by using hybrid density functional theory (B3LYP) and Moller-Plesset second-order perturbation (MP2) methods. The Si(111) surface was described with Si8H12, Si16H20, and Si22H21 Cluster models. The effect of the basis set superposition error (BSSE) was taken into account by applying the counterpoise (CP) correction. The calculated results indicated that the interactions between the Na+ cation and the dangling bonds of the Si(111) surface are primarily electrostatic with partial orbital interactions. The magnitude of the binding energies depends weakly on the adsorption sites and the size of the clusters. When water molecules are present, the interaction between the Nal and Si(I 11) surfaces weakens and the binding energy has the tendency to saturate. On a Si22H21 cluster described surface, the optimized Na+-surface distance for Na+(H2O)(5) adsorbed at on-top site is 4.16 angstrom and the CP-corrected binding energy (MP2) is -35.4 kJ/mol, implying a weakly adsorption of hydrated Na+ cation on clean Si(111) surface.

Light and annealing induced changes in Si-H bonds in undoped a-Si : H

Light and annealing induced changes in Si-H bonds in undoped a-Si:H have been investigated by a differential infrared spectroscopy method. The light-induced changes in Si-H bonds are not monotonic, quite different from the usual Staebler-Wronski effect in electronic properties, and involve more complicated physics. The magnitude of the light-induced changes in Si-H bonds is proportional to the hydrogen content in the film. There may exist more than one microscopic process which determine the light-induced changes in Si-H bonds. Almost the whole a-Si:H network is affected when a-Si:H is subjected to Light-soaking or to annealing. The light-induced changes in Si-H bonds may be an independent light-induced phenomenon or an auxiliary process of the metastable SWE defect creation. (C) 2000 Elsevier Science Ltd. All rights reserved.

Hydrogen-decorated lattice defects in proton implanted GaN

Several vibrational bands were observed near 3100 cm(-1) in GaN that had been implanted with hydrogen at room temperature and subsequently annealed, Our results indicate that these bands are due to nitrogen-dangling-bond defects created by the implantation that an decorated by hydrogen, The frequencies are close to those predicted recently for V-Ga-H-n complexes, leading us to tentatively assign the new lines to V-Ga defects decorated with different numbers of H atoms. (C) 1998 American Institute of Physics. [S0003-6951(98)03614-6].

ON THE DANGLING-BOND RELAXATION PROBLEM IN HYDROGENATED AMORPHOUS-SILICON

The influence of pulsed bias light excitation on the absorption in the defect region of undoped a-Si:H film has been investigated. Ac constant photocurrent method has been used to measure the absorption spectrum. The absorption in the defect region increases with the light pulse duration.The analysis of obtained results does not support the existence of a long time relaxation process of dangling-bond states in a-Si:H.

A NEW METHOD FOR DETECTING SUBTLE CHANGES IN SI-H BONDS OF A-SI-H

A new method developed for detecting possible subtle changes in Si-H bonds of a-Si:H after light soaking is described in detail. The method promises a sensitivity orders of magnitude higher than that reached by the usual IR spectrometer. Some preliminary results on phosphorus doped a-Si:H are given.