Mapping the femtosecond dynamics of supported clusters with nanometer resolution

In this paper we present a combined STM, SEM and time-resolved PEEM study of silver clusters on a nano-patterned HOPG-substrate, exhibiting areas of different defect type and defect densities. The areas show small but distinct differences in the femtosecond dynamics associated with electronic excitations in the clusters. We assign these differences to variations in the cluster size distribution and variations in the cluster-substrate interaction as governed by the bonding to the different defect types.     

Charge modulation of magnetization in X-doped MgO nanotube clusters (X=C,N)

First-principles calculations based on density functional theory are performed to study the magnetic and electronic properties of X-doped 8×7 MgO nanotube clusters (X=C, N). The N dopant easily occupies the O-site at the edge of MgO nanotube, embracing neutral or charged defect state, and induces notable magnetization in N-doped MgO tubular cluster. More important, this p-electron magnetization can be significantly modulated as the charged state of the defect changes. Regarding C doping, impurity atom readily substitute the Mg atom located at the edge of MgO nanotube to form neutral defect, and net magnetization is found to be zero. The calculated electron densities of states show that the O-site N doping at the edge greatly narrows or even destroys band-gap, while it enlarges somewhat for the Mg-site C doping at the edge. The results are likely to stimulate a promising class of materials for various applications ranging from spintronics to magneto-optics.     

Study on mechanical behavior and electronic structures of Al-Cu intermetallic compounds based on first-principles calculations

In this paper, we use first-principles calculations to study the correlation between mechanical behaviors and electronic structures of Al-Cu intermetallic compounds. We find that in general, the ductility of intermetallic compounds decreases with the increase in Cu content, while the corresponding work function increases but densities of states decrease. Moreover, homogeneous and symmetrical or small anisotropic charge distributions correspond to small brittleness. The present study therefore suggests that the primary origin of brittleness in intermetallic compounds can be well related to their electronic structures.     

Characterization of defect type and dislocation density in double oxide heteroepitaxial CeO2/YSZ/Si(001) films

In order to qualitatively and quantitatively analyze the structural defects including the defect types and their concentrations in oxide heteroepitaxial films, a new X-ray rocking-curve width-fitting method was used in the case of doubleCeO₂/YSZ/Si (YSZ=yttria-stabilized ZrO₂) films that were prepared by pulsed laser deposition. Two main defect types, angular rotation and oriented curvature, were found in both CeO₂ and YSZ. Dislocation densities of CeO₂ and YSZ, which were obtained from the angular rotations, are functions of the YSZ thickness. A distinct two-step correlation between dislocation densities of CeO₂ and YSZ was found that as the dislocation density of YSZ is higher than 2.4×10¹¹ cm^-2, the dislocation density of CeO₂ shows a high sensitivity with that of YSZ compared with the low relativity in lower dislocation density (<2.4×10¹¹ cm^-2). In addition, YSZ always has higher dislocation densities and oriented curvatures than CeO₂ in each specimen, which can be attributed to the smaller mosaic domain sizes in YSZ than in CeO₂ as observed by high-resolution transmission electron microscopy. Received: 12 August 2002 / Accepted: 14 August 2002 / Published online: 4 December 2002 RID="*" ID="*"Corresponding author. Fax: +81-3/5734-3369, E-mail: chun_hua_chen@hotmail.com     

Binding properties between ferroic oxides and metals

Using first principles calculations the binding characteristics of a metallic film covering a piezo-electric oxide is studied. The band structures and the charge densities of interfaces and single compounds are calculated. Comparing the overlaps of the densities of states and the differences in the charge densities, it is found that the interface stabilitydepends on the thickness of the metallic film. The bonding is shown to be a result of charge transfer.     

Point defect determination by photoluminescence and capacitance-voltage characterization in a GaN terahertz Gunn diode

Photoluminescence （PL） measurement is used to study the point defect distribution in a GaN terahertz Gunn diode, which is able to the degrade high-field transport characteristic during further device operation. PL, secondary ion mass spectroscopy （SIMS）, transmission electron microscope （TEM）, and capacitance-voltage （C-V） measurements are used to discuss the origin of point defects responsible for the yellow luminescence in structures. The point defect densities of about 1011 cm-2 in structures are extracted by analysis of C-V characterization. After thermal annealing treatment, diminishments of point defect densities in structures are efficiently demonstrated by PL and C-V results.     

Bifurcation structures and dominant modes near relative equilibria in the one-dimensional discrete nonlinear Schrödinger equation

We investigate the bifurcation structure of a family of relative equilibria of a ring of seven oscillators described by the discrete nonlinear Schrödinger equation (DNLSE) when the period of these orbits and a suitable defect act as bifurcation parameters. We find a reduced Hamiltonian that gives substantial insight into the dynamics of this system. The convexity of this Hamiltonian at given nonresonant equilibria supports the stability of nearby quasiperiodic solutions. We show that the local loss of convexity in the reduced Hamiltonian is determined by the Hessian of its integrable part in the family of relative equilibria under study. Stable quasiperiodic solutions are studied by considering the power spectral densities of a set of suitable fast and slow actions, whose origin is suggested by the averaging principle. We also show that the return times form an optimal embedding to characterize the system dynamics. We show that the power spectral density of a suitable interference signal, arising from a ring of Bose-Einstein condensates and described by the DNLSE, has a single prominent peak at the breather-like relative equilibria.     

Temperature dependence of the Urbach energy in ordered defect compounds Cu-III3-VI5 and Cu-III5-VI8

Two previous models used with success in Cu-III-VI₂ semiconductors have been employed to study the temperature dependence of the Urbach energy in ordered compounds Cu-III₃-VI₅ and Cu-III₅-VI₈. The model which contains two variable parameters seems to explain better the data over the whole temperature range studied. However, the ordered vacancy or the donor acceptor defect pair in the cation sublattice provides new features in these compounds that need further study.     

Electrical characterization of defects introduced in n-GaAs by alpha and beta irradiation from radionuclides

We investigated defect production in n-type GaAs with two different free-carrier densities (4×10¹⁴ and 1×10¹⁶/cm³) by using particles liberated from radionuclides. ⁹⁰Sr and ²⁴¹Am were employed as beta and alpha sources, respectively. The results obtained for electron irradiation showed that the same set of primary defects can be produced by beta irradiation from the Sr source as by electrons produced in an accelerator. Similarly, the defects produced by alpha irradiation from the Am source closely resemble those introduced by alpha irradiation in a Van de Graaff accelerator. It was found that the relative concentrations of the primary defects in electron-irradiated GaAs are different to those in alpha-particle irradiated GaAs. Further, for the first time, an alpha irradiation induced defect which seems to be related to the doping concentration was observed in the 10¹⁶/cm³ Si doped GaAs. It is concluded that the use of radionuclides is an inexpensive and convenient method to introduce and to study radiation induced defects in semiconductors.     

Gettering efficiencies for Cu and Ni as a function of size and density of oxygen precipitates in p/p- silicon epitaxial wafers

We have measured the gettering efficiencies for Cu and Ni in p/p-Si epitaxial wafers. The wafers were pretreated to obtain oxygen precipitates of different sizes and densities in the bulk. Gettering tests started with a reproducible spin-on spiking in the range of 10¹² atoms/cm², followed by thermal treatment to drive-in and redistribute the impurities in the wafer. Subsequently, the wafers were analyzed by a novel stratigraphical layer-by-layer etching technique in combination with inductively coupled plasma mass spectrometry. Gettering efficiencies for Ni did not depend on oxygen precipitate sizes and densities as long as ΔO_i was larger than 0.2×10¹⁷ atoms/cm³ and the bulk micro defect densities were detectable by preferential etching (10⁷ cm^-3). In these cases, gettering efficiencies were 96–99% for Ni, while wafers not containing any measurable BMDs exhibited no detectable gettering. Cu exhibited a more complex behavior because the total Cu contamination was found to be divided into two species, one mobile and the other immobile species. A dependence on BMD size and BMD density of the Cu distributions in the wafers was also detected. Gettering effects were increased with increasing BMD densities and sizes. For BMD densities <10⁹ cm^-3, Cu was not efficiently gettered by oxygen precipitates. Even for BMD densities >10¹⁰ cm^-3, gettering effects due to oxygen precipitates were one order of magnitude lower than in heavily boron-doped silicon. Received: 19 January 2001 / Accepted: 31 January 2001 / Published online: 20 June 2001     

Electronic structure of substitutional defects and vacancies in GaSe

We have investigated the nature of defect states associated with substitutional impurities (Cd, In, Sn) and both Ga and Se vacancies in GaSe using ab initio electronic structure methods within density functional theory. These calculations were done using supercell model allowing for internal atomic relaxation. Binding energies (BEs) of defects obtained in this model are compared with effective mass approximation results. Significant central cell corrections are present for most of the defects. This is consistent with charge densities associated with the defect states that show clearly their strongly localized nature. Because of the difficulties associated with LDA/GGA in giving the correct band gap in semiconductors, we have only compared the acceptor BEs with available experiments. Our theoretical results agree well with the experiment for Cd_Ga and V_Ga. The fundamental role played by the Ga dimers in the formation of defect states is discussed.     

Intrinsic defects in GaAs and InGaAs through hybrid functional calculations

Vacancies, antisites, and dangling bonds in GaAs and In_0.5Ga_0.5As are studied through hybrid density functionals. The As antisite is found to have a low formation energy in As-rich conditions and defect levels at mid-gap in correspondence of experimental defect densities at the GaAs/oxide and InGaAs/oxide interfaces. In n-type GaAs, the Ga vacancy also shows defect levels in agreement with measured defect densities and competitive formation energies. For both GaAs and InGaAs, the As dangling bonds are located near the valence band maximum. The Ga dangling bond in GaAs is found just below the conduction band-edge in correspondence of experimentally observed states, whereas its defect level is resonant with the conduction band in InGaAs.     

缺陷对钠在石墨烯上吸附性能的影响

采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯和缺陷石墨烯吸附钠原子的电荷密度、吸附能、态密度和储存量.结果表明,本征石墨烯中,钠原子的最佳吸附位置为H位,缺陷石墨烯中,钠原子的最佳吸附位置为T_D位.缺陷石墨烯对钠原子的吸附能是-4.423 eV,约为本征石墨烯对钠原子吸附能的2.5倍;钠原子与缺陷石墨烯中的碳原子发生轨道杂化,而与本征石墨烯没有发生轨道杂化现象.缺陷石墨烯能够吸附10个钠原子,与本征石墨烯相比显著提高.因此,缺陷石墨烯有望成为一种潜在的储钠材料.     

不同成分比例CIGS薄膜及太阳电池的快速退火

研究了110~180 ℃(2 min)下的快速热退火对Cu(In,Ga)Se2(CIGS)薄膜特性及CIGS太阳电池性能的影响.结果表明:对于不同成分比例的CIGS(正常、富Cu、高Ga)电池来说,150 ℃,2 min的快速退火最利于电池性能及二极管特性的增加.其中,退火对富Cu电池的开路电压Voc改善最大,这是因为快速热退火对消除部分CIGS薄膜中的CuSex有积极作用,从薄膜的电阻率有少量提高,器件的短路电流Jsc有少量下降可以得到验证;而对于高Ga电池来说,填充因子FF的改善最大,这是因为高Ga样品的缺陷较多,退火会消除薄膜内部的部分缺陷,从而薄膜的迁移率及Jsc都有所提高,使得FF有较大的增加.     

Photorefractive properties of iron-doped stoichiometric lithium niobate

The photorefractive properties of stoichiometric LiNbO(3) crystals with a small number of defect densities grown by the double-crucible Czochralski method are investigated and compared with the defect densities of commercially available congruent Fe-doped LiNbO(3) crystals. Two-wave-mixing experiments show that novel stoichiometric crystals exhibit larger photorefractive gain and considerably faster response times than congruent ones. The results indicate that the nonstoichiometry defect control of photorefractive crystals is of key importance for the improvement of their properties.     

Optical transmission properties of an anisotropic defect cavity in one-dimensional photonic crystal

We investigate theoretically the possibility to control the optical transmission in the visible and infrared regions by a defective one dimensional photonic crystal formed by a combination of a finite isotropic superlattice and an anisotropic defect layer. The Green's function approach has been used to derive the reflection and the transmission coefficients, as well as the densities of states of the optical modes. We evaluate the delay times of the localized modes and we compare their behavior with the total densities of states. We show that the birefringence of an anisotropic defect layer has a significant impact on the behavior of the optical modes in the electromagnetic forbidden bands of the structure. The amplitudes of the defect modes in the transmission and the delay time spectrum, depend strongly on the position of the cavity layer within the photonic crystal. The anisotropic defect layer induces transmission zeros in one of the two components of the transmission as a consequence of a destructive interference of the two polarized waves within this layer, giving rise to negative delay times for some wavelengths in the visible and infrared light ranges. This property is a typical characteristic of the anisotropic photonic layer and is without analogue in their counterpart isotropic defect layers. This structure offers several possibilities for controlling the frequencies, transmitted intensities and the delay times of the optical modes in the visible and infrared regions. It can be a good candidate for realizing high-precision optical filters.     

Equilibrium dangling bond densities and its related thin-film alloys

The equilibrium density of dangling bonds is calculated without resort to kinetic arguments. We find that this density depends on temperature and the position of the Fermi energy within the mobility gap. Comparing our results to experimental data on the defect density in doped and light-soaked a-Si : H and to data on related thin-film alloys we are able to distinguish equilibrium from non-equilibrium defect structures. Our considerations suggest that enhanced carrier densities not only drive the equilibrium towards higher defect densities but also enhance the speed of those kinetic processes that establish equilibrium on the microscopic scale.     

Non-stoichiometry and properties of ternary semiconductor phases of variable composition based on IV-VI compounds

An overview and analysis of our experimental data on the crystal structure, mechanical, thermal, galvanomagnetic and thermoelectric properties vs composition of the ternary semiconductor phases based on IV-Te compounds in the IV-X-Te systems (IV-Ge, Sn, Pb; X-Cu, Ag, Cd, In, Ga, Bi, Sb, Mn, V) are given. The separate and joint effect of deviation from stoichiometry and cation substitution on the IV-X-Te phase properties is established using the method of ‘controlled atomic defects’. Some general regularities and new physical phenomena connected with simultaneous presence of intrinsic and impurity point defects are detected. The influence of the cation substitution on the intrinsic defect equilibrium is established. It is shown that critical phenomena of percolation nature are observed in the range of small impurity contents as well as small intrinsic defect concentrations. Principally new models of the energy band structure of IV-X-Te ternary phases, which take into consideration a high concentration of non-stoichiometric defects, are proposed. The role of long- and short-range ordering is discussed. The formation of complexes as a result of chemical interaction between impurity and host atoms is detected. The above-mentioned phenomena are common for ternary phases and should be taken into account when developing materials for different applications.     

Statistical theory of pinning on point defects

The statistical treatment of pinning on point defects is given including the correlations of the number of defects in neighbouring volumes (the interaction of these volumes with the fluxoid is taken as the elementary interaction causing the pinning). For higher defect densities, the agreement with the experiments on niobium is better than with the previous theory. This method of correlations seemed suitable for study the effect of cutting-off the small elementary interactions and for the replacement of the Gauss distribution function by the Poisson distribution function for the number of defects in the elementary volumes. Both these efforts give negative results with respect to the experiments; so far we are therefore not able to explain quantitatively the large increase of the pinning force at small defect densities and small magnetic fields, as well as its decrease to zero always for fields smaller thanH _c2 . The attractive interaction between the flux lines in type II superconductors with small Ginzburg-Landau parameter could give a qualitative explanation of the enhancement of the pinning at small defect densities.Part of this work was performed during the author's stay at the Institut für Festkörperforschung, KFA Jülich. The kind hospitality of this institute and many valuable discussions, especially with Dr. H.Ullmaier, are acknowledged.     

Numerical studies of the vibrational isocoordinate rule in chalcogenide glasses

Many properties of alloyed chalcogenide glasses can be closely correlated with the average coordination of these compounds. This is the case, for example, of the ultrasonic constants, dilatometric softening temperature and the vibrational densities of states. What is striking, however, is that, at a given average coordination, these properties are nevertheless almost independent of the elemental composition. Here, we report on some numerical verification of this experimental rule as applied to the vibrational density of states. We find that this rule is not exact but holds qualitatively well over a wide range of compositions and local chemical correlations. Received 25 April 2000