Semi-analytic study on the conductance of a lengthy armchair honeycomb nanoribbon including vacancies,defects,or impurities

We present a semi-analytic method to study the electronic conductance of a lengthy armchair honeycomb nanoribbon in the presence of vacancies, defects, or impurities located at a small part of it. For this purpose, we employ the Green's function technique within the nearest neighbor tight-binding approach. We first convert the Hamiltonian of an ideal semiinfinite nanoribbon to the Hamiltonian of some independent polyacetylene-like chains. Then, we derive an exact formula for the self-energy of the perturbed part due to the existence of ideal parts. The method gives a fully analytical formalism for some cases such as an infinite ideal nanoribbon and the one including linear symmetric defects. We calculate the transmission coefficient for some different configurations of a nanoribbon with special width including a vacancy, edge geometrical defects, and two electrical impurities.     

Vacancy‐induced minority‐spin states in half‐metallic Heusler alloys

Ferromagnetic full Heusler alloys containing Co are amongst the most studied half‐metallic systems. Several studies recently have been concentrated on the effect of defects and impurities. We focus in this Letter on the case of vacancies in these alloys. We show that the occurrence of vacancies at the sites occupied by Co atoms can destroy half‐metallicity and alters the Slater–Pauling rule. Such defects are likely to occur since they result to the C1_b lattice structure of the semi‐Heusler alloys. Contrary, the appearance of vacancies at the other sites keeps the half‐metallic character of the parent alloys. Thus for realistic devices it is important to prevent the appearance of vacancies during the growth of thin films. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Defects in hexagonal-AlN sheets by first-principles calculations

Theoretical calculations focused on the stability of an infinite hexagonal AlN (h-AlN)sheet and its structural and electronic properties were carried out within the frameworkof DFT at the GGA-PBE level of theory. For the simulations, an h-AlN sheet model systemconsisting in 96 atoms per super-cell has been adopted. For h-AlN, we predict an Al-N bondlength of 1.82 Å and an indirect gap of 2.81 eV as well as a cohesive energy which is by6% lower than that of the bulk (wurtzite) AlN which can be seen as a qualitativeindication for synthesizability of individual h-AlN sheets. Besides the study of a perfecth-AlN sheet, also the most typical defects, namely, vacancies, anti-site defects andimpurities were also explored. The formation energies for these defects were calculatedtogether with the total density of states and the corresponding projected states were alsoevaluated. The charge density in the region of the defects was also addressed.Energetically, the anti-site defects are the most costly, while the impurity defects arethe most favorable, especially so for the defects arising from Si impurities. Defects suchas nitrogen vacancies and Si impurities lead to a breaking of the planar shape of theh-AlN sheet and in some cases to the formation of new bonds. The defects significantlychange the band structure in the vicinity of the Fermi level in comparison to the bandstructure of the perfect h-AlN which can be used for deliberately tailoring the electronicproperties of individual h-AlN sheets.     

Hydrogen passivation effect on the yellow-green emission band and bound exciton in n - ZnO

Photoluminescence (PL) measurements performed on as-grown, hydrogenated, and annealed n-type ZnO bulk samples investigated the origins of their yellow (2.10 eV) and green (2.43 eV) emission bands. After hydrogenation, the defect-related peak at 2.10 eV was no longer present in the room temperature PL spectrum, the peak intensity at 2.43 eV was unchanged, and the intensity of the emission peak at 3.27 eV increased significantly. These results indicate that yellow band emission is due to oxygen vacancies, as the emission peak at 2.10 eV disappears when hydrogen atoms passivate these vacancies. The emission peak at 2.43 eV originates from complexes between oxygen vacancies and other crystal defects. We discuss the shallow donor impurities arising due to these hydrogen atoms in the ZnO bulk sample.     

Applications of slow positron beams to study point defect distributions near solid surfaces

Injection of monoenergetic “slow” (0 to 30 keV) positrons into solid materials can be used to obtain unique information on depth distribution of open-volume lattice defects near solid surfaces. This is due to the tendency of thermalized positrons to become localized into regions of low atomic density. These include vacancies, their agglomerates and dislocations in metals, and negatively-charged vacancies and impurities in semiconductors. Specific information on the type and density of defects can be obtained starting from the outermost atomic layer down to a few μm depths. Applications to studies of damage associated with ion-implanted semiconductors, sputtered surfaces and growth processes of thin epitaxial heterostructures are presented.     

Defect-induced ferromagnetism in fullerenes

Based on the ab initio electronic structure calculations the picture of ferromagnetism in polimerized C₆₀ is proposed which seems to explain the whole set of controversial experimental data. We have demonstrated that, in contrast with cubic fullerene, in rhombohedral C₆₀ the segregation of iron atoms is energetically unfavorable which is a strong argument in favor of intrinsic character of carbon ferromagnetism which can be caused by vacancies with unpaired magnetic electrons. It is shown that: (i) energy formation of the vacancies in the rhombohedral phase of C₆₀ is essentially smaller than in the cubic phase, (ii) there is a strong ferromagnetic exchange interactions between carbon cages containing the vacancies, (iii) presence of iron impurities can diminish essentially the formation energy of intrinsic defects, and (iv) the fusion of the magnetic single vacancies into nonmagnetic bivacancies is energetically favorable. The latter can explain a fragility of the ferromagnetism.     

Thermal evolution of defects produced by implantation of H, D and He in Silicon

Despite decades of study, voids in silicon produced by implantation of H or He followed by annealing continue to be a topic of interest. There are two key applications: gettering of heavy metal impurities, and “ion cutting” used in silicon-on-insulator fabrication. Positron annihilation is one of the few techniques that can probe the vacancies and vacancy clusters that are the precursors to void formation. Data from recent studies will be discussed, including (I) isotopic substitution, in which comparisons of H vs. D implantation permit examination of the impact of primary point defects vs. chemical effects. Remarkable differences exist between H and D in blistering of silicon - ion doses 2-3 times higher are required for blistering with D than with H, despite a higher rate of primary defect production for D; (II) the effect of annealing temperature ramp-rate, in which we show that ramp-rate has a significant impact on residual defects, despite which it is so disregarded as to often be omitted from published reports; and (III) comparisons with electron microscopy which suggest that positron annihilation can be insensitive to large voids. In these studies, positron annihilation augments data from techniques including ion channelling, Raman scattering and electron microscopy; the suite of techniques allows elucidation of the interplay between implanted impurities and the vacancies and interstitials created by implantation.     

Surface-induced magnetism of the solids with impurities and vacancies

Using the quantum-mechanical approach combined with the image charge method we calculated the lowest energy levels of the impurities and neutral vacancies with two electrons or holes located in the vicinity of flat surface of different solids. Unexpectedly we obtained that the magnetic triplet state is the ground state of the impurities and neutral vacancies in the vicinity of surface, while the nonmagnetic singlet is the ground state in the bulk, for e.g. He atom, Li⁺, Be⁺⁺ ions, etc. The energy difference between the lowest triplet and singlet states strongly depends on the electron (hole) effective mass μ, dielectric permittivity of the solid ε₂ and the distance from the surface z₀. For z₀=0 and defect charge ∣Z∣=2 the energy difference is more than several hundreds of Kelvins at μ=(0.5−1)m_e and ε₂=2-10, more than several tens of Kelvins at μ=(0.1−0.2)m_e and ε₂=5-10, and not more than several Kelvins at μ<0.1m_e and ε₂>15 (m_e is the mass of a free electron). Pair interaction of the identical surface defects (two doubly charged impurities or vacancies with two electrons or holes) reveals the ferromagnetic spin state with the maximal exchange energy at the definite distance between the defects (∼5-25 nm). We estimated the critical concentration of surface defects and transition temperature of ferromagnetic long-range order appearance in the framework of percolation and mean field theories, and RKKY approach for semiconductors like ZnO. We obtained that the nonmagnetic singlet state is the lowest one for a molecule with two electrons formed by a pair of identical surface impurities (like surface hydrogen), while its next state with deep enough negative energy minimum is the magnetic triplet. The metastable magnetic triplet state appeared for such molecule at the surface indicates the possibility of metastable ortho-states of the hydrogen-like molecules, while they are absent in the bulk of material. The two series of spectral lines are expected due to the coexistence of ortho- and para-states of the molecules at the surface. We hope that obtained results could provide an alternative mechanism of the room temperature ferromagnetism observed in TiO₂, HfO₂, and In₂O₃ thin films with contribution of the oxygen vacancies. We expect that both anion and cation vacancies near the flat surface act as magnetic defects because of their triplet ground state and Hund's rule. The theoretical forecasts are waiting for experimental justification allowing for the number of the defects in the vicinity of surface is much larger than in the bulk of as-grown samples.     

氮掺杂金刚石{100}晶面的缺陷发光特性

氮是金刚石中最常见的杂质之一, 其对金刚石的缺陷发光具有重要的影响. 氮可以与金刚石中的本征缺陷形成复合缺陷. 本文首先利用阴极射线发光照片(CL)对一个高温高压合成的氮掺杂金刚石进行表征, 发现{100}晶面为蓝色, 然后利用透射电子显微镜(TEM)对该晶面进行电子辐照及后续退火处理, 以引入本征点缺陷进而形成含氮的复合缺陷, 并利用低温光致发光光谱(PL光谱)表征其缺陷发光特性, 发现该晶面主要以氮-空位复合缺陷(NV中心)发光为主, 并伴随着较弱的503 nm发光. 关键词： 金刚石 缺陷 发光     

Point defects and deep traps in III–V compounds

It is now generally agreed that almost all deep defects in as-grown III–V compounds, and in other semiconductors as well, are not simple, single, substitutional impurities or single vacancies or interstitial atoms. The deep defects observed at room temperature are complexes that may involve all of these. Complexes form from single defects and impurity atoms introduced during crystal growth and processing as the material cools to room temperature. The study of deep defects is therefore an inherently complex subject. In the author's opinion, it is no use to propose simple models with a minimal number of assumed defects and parameters which are adjusted so as to fit some limited set of data. Rather one ought to model the thermodynamic history of the material allowing all plausible defects in the calculations with the best theoretical estimates of their parameters to be adjusted only slightly to fit the widest possible range of data. This modeling must consider not only equilibrium defect concentrations, but also the kinetics of crystal growth, dissolution and oxidation as well as defect diffusion, trapping and complex formation both with and without the effects of photoionization, recombination and electromigration. We are almost to the point where such a model can be performed.     

Interaction of deep impurities with radiation defects in n-Si at γ-irradiation

This work presents the results of research on peculiarities of radiation defect formation in single crystal n-Si, doped by deep level impurities (Cu, Ni, Ir, Rh, Pt and Au), at irradiation by γ-quanta of ⁶⁰Co. A property of γ-irradiation to create only vacancies and self-interstitial atoms is used to understand the nature of deep levels with participation of these impurities and primary elemental radiation defects. The role of covalence radii and diffusion coefficients in efficiency of radiation defect formation is discussed.     

Strain aging in rock salt single crystals

Aging of plastically deformed rock salt single crystals resulted in an increased room temperature yield stress. This effect, which was found to be transient, was investigated as a function of aging time and temperature, prestrain and critical shear stress. The results suggest an interpretation in terms of Cottrell's theory of strain aging, the dislocation obstacles being represented by impurities, vacancies and their agglomerations. An estimation of the possible jump frequencies of the effective lattice defects from aging experiments yielded migration energies between 0.7 and 1.1eV.     

Ferromagnetic ordering in dilute magnetic dielectrics with and without free carriers

The state of art in the theoretical and experimental studies of transition metal doped oxides (dilute magnetic dielectrics) is reviewed. The available data show that the generic non-equilibrium state of oxide films doped with magnetic impurities may either favor ferromagnetism with high Curie temperature or result in highly inhomogeneous state without long-range magnetic order. In both case concomitant defects (vacancies, interstitial ions) play crucial part.     

Ionic transport in potassium chloride and a possible trwacancy contribution to it (oral presentation)

Abstract

The ionic transport properties of potassium chloride are discussed in light of the recent measurements of the electrical conductivity and chlorine ion diffusion in KCl and KCl: SrCl₂ single crystals. These measurements were analyzed using as a model a perfect crystal perturbed by five defects: isolated anion vacancies. isolated cation vacancies, divalent cation impurities, divalent-cation-impurity-cation-vacancy-complexes, and vacancy pairs. This analysis revealed nonrandom deviations between the theoretical and experimental values of the transport properties. Possible explanations of these deviations are discussed. The possibility of a trivacancy mechanism making a contribution to the conductivity is considered. The concentration and migration of trivacancies is examined.     

A CASTEP study on magnetic properties of C-doped ZnO crystal

The CASTEP calculations based on the density function theory (DFT) have been carried out in studying magnetic properties of C-doped ZnO crystal. The long-range ferromagnetism (FM) can be attributed to coupling between C energy levels. We also investigate effects of oxygen vacancies and nitrogen impurities on FM properties. It is obvious that oxygen vacancies are unfavorable to stabilize the FM. However, nitrogen impurities can enhance FM coupling, which indicates that hole-carriers play a crucial role in the observed FM behavior. In addition, we also analyze strain effect on FM of C-doped ZnO.     

Quantum diffusion

Basic ideas and results which characterize quantum diffusion of defects in quantum crystals like solid helium as a new phenomenon are presented. Quantum effects in such media lead to a delocalization of point defects (vacancies, impurities etc.) and they turn into quasiparticles of a new type—defectons, which are characterized not by their position in the crystal lattice but by their quasimomentum and dispersion law. Defecton-defecton and defecton-phonon scattering are considered and an interpolation formula for the diffusion coefficient valid in all interesting temperature and concentration regions is presented. A comparison with the experimental data is made. Some alternative points of view are discussed in detail and the inconsistency of the Kisvarsanyi-Sullivan theory is shown.     

Trapping of defects at 111In impurities In e−-irradiated Al

The trapping and detrapping of interstitials and vacancies at ¹¹¹In impurities in aluminium after low-temperature electron irradiation was observed. Using perturbed angular correlation of ¹¹¹Cd the electric field gradients caused by nearby lattice defects were determined and used to monitor the formation and dissociation of impurity-defect complexes.     

Point defects and amplification in active layers of InGaAs/AlGaAs heterostructures

The energy levels of gallium and arsenic vacancies as well as silicon impurities in the band gap of In _x Ga_{1 ? x} As have been found as functions of the indium content. The effect of defects on the lasing output power and on the optimal reflection coefficient of output mirrors of laser diode arrays (LDAs) based on the In_0.11Ga_0.89As/AlGaAs heterostructures has been estimated. It has been shown that the lasing output power of LDAs whose active level contains defects with deep energy levels in the band gap is substantially lower (with other conditions being the same) than that of LDAs with shallow level defects in their active layers.     

A new method for calculating non-ideal point defect induced electronic structure: Application to GaAs1−xPx:O1

We report a new method for calculating non-ideal defect induced electronic structure in crystalline semiconductors. The method is based upon solving the Dyson equation using the transfer matrix technique. The method allows us to include realistic distortions around defects (impurities, vacancies, etc.) in solving for the electronic structure. Results are presented for the system GaAs_1?xP_x:O in which oxygen replaces the anion. Several different distortions are considered and the results are found to agree remarkably well with experiments.     

Influence of impurities on the dynamics and synchronization of coupled map lattices

The influence of impurities and defects on the dynamics and synchronization of coupled map lattices (CML) is studied. In the context of CML we define impurities as sites in the lattice which have another local dynamics that from the whole lattice and defects as sites in the lattice without any dynamics. We show that synchronization and spatial intermittence are obtained as a function of the number of impurities present on a one-dimensional lattice. We also derive an analytical condition for a signal to “transpose” an impurity. For open flow models, we show that not only the presence of the impurity but also its position along the lattice and its local dynamics can be used to manipulate the lattice in order to obtain a regular or irregular motion. We also show how defects can be used to store information in a lattice.