Point-defect production in arsenic-doped silicon studied with variable-energy positrons

Silicon epilayers grown by molecular beam epitaxy and doped in-situ using low-energy implantation were examined using a variable-energy positron beam. The samples had been previously characterized using electrical measurements, ion channeling, SIMS, and electron microscopy. The positron results show that defects have been created in layers grown at 460°C and in the highly doped layers grown at 700°C. The assignment of defect structures is difficult at present, but is consistent with the formation of As clusters or Asvacancy complexes.     

Helium bubbles in neutron-irradiated copper-boron studied by positron annihilation

The influence of helium, introduced by the ¹⁰B(n, α)⁷Li reaction, on the evolution of defect structure in copper containing a few hundred ppm boron has been studied by detailed positron lifetime and two-photon angular correlation measurements, supplemented by TEM studies. In the as-irradiated state of Cu-B, two lifetime components have been resolved. The shorter lifetime, τ₁, = 167 ps of 97% intensity, has been understood as due to positron trapping at small helium-vacancy complexes, while the longer lifetime τ₂ = 450 ps of 3% intensity is explained as due to helium-free voids. Marked changes in the annihilation characteristics observed at 670 K are interpreted in terms of the nucleation of microbubbles, controlled by thermally activated helium migration to vacancy traps. Corroborative evidence for the onset of helium clustering is obtained from the change in the average size of positron traps as deduced from the smearing of the measured angular correlation spectra. Helium bubbles and helium-free voids coexisting in the system have been distinguished by a three-component analysis of the lifetime spectra. Bubbles are found to be stable beyond the temperature of dissociation of voids. The size and concentration of bubbles, determined independently by TEM measurements, are in accordance with the positron annihilation results in the growth stage. The observed positron lifetime at higher annealing temperatures has been analysed by relating the annihilation rate to helium atom density and helium pressures in bubbles evaluated. These pressures are in satisfactory agreement with the estimates of equilibrium pressures, leading to the conclusion that bubble relaxation occurs by the mechanism of thermal vacancy condensation.     

Some investigations of moderators for slow positron beams

Measurements were made on a low-energy positron beam apparatus in an attempt to increase the efficiency of the slow positron yield from radioisotopes. A study was made to sweep thermalized positrons to the surface of a silicon wafer with an applied electric field at 298 and 140 K. Temperature studies were also made on more conventional Pt and Pt+MgO powder moderators and the results are discussed. The role of the MgO powder has been clarified, though fundamental questions remain. The positron apparatus beam and relevant information regarding sources, temperature and magnetic fields are discussed in sufficient detail so that such a slow positron beam utilizing a “conventional” slow positron moderator could be easily duplicated for use in solid state studies.     

Positron diffusion in solids and the reconstruction of inhomogeneous defect distributions from lifetime measurements

The time dependent diffusion trapping equations for positrons implanted into inhomogeneous solids are analyzed. This problem is of central importance in the study of polycrystalline materials and for the application of pulsed positron beams to defect studies in materials research. The main problem in previous investigations was the necessity to solve the time-dependent diffusion equation. It prevented analytical treatment in all but the simplest applications. For the first time this difficulty is eliminated by invoking a new concept, the observable local annihilation characteristics for local implantation of positrons into the thermalized ensemble. It will be shown that the local annihilation characteristics are governed by field equations which reduce to the well known quantities of the standard trapping model in the case of homogeneous defect distributions. Furthermore, inhomogeneous defect distributions are uniquely determined from the field equations provided the local annihilation characteristics are known. Analytical solutions are derived and applied successfully to recent experimental results for a selection of simple, but realistic problems. The formal procedure includes internal drift fields and could be extended to cover also the epithermal period of positron thermalization, if necessary.     

金属中点缺陷的电子结构和缺陷谱

本文以胶体模型为基础,利用密度冷函理论和局域密度近似研究了过渡金属Cr,Fe,Ni和贵金属Cu中空位型缺陷、氢杂质、空位-杂质复合体的电子结构以及以正电子湮没寿命表征的缺陷谱。表明了用正电子湮没寿命谱研究金属点缺陷电子结构和缺陷尺度大小的可行性。 关键词：     

H,He,Kr杂质在过渡金属和贵金属中的行为

本文以胶体模型为基础,利用密度泛函理论,局域密度近似研究了H,He和Kr在过渡金属Ni,Fe,Cr和贵金属Cu中的空位团复合体的电子结构、正电子湮没寿命。结果表明:随着复合体尺寸的增加,杂质的束缚态电子能级变浅,散射态电子在复合体内的平均密度变小,正电子在复合体内的几率增大,正电子湮没寿命增加。 关键词：     

Evolution,migration and clustering of helium-vacancy complexes in RAFM steel- depth resolved positron annihilation Doppler broadening study

Indian Reduced Activation Ferritic Martensitic steel is implanted with 130 keV helium ions to a fluence of 5 × 10¹⁴ and 1 × 10¹⁶ ions/cm² and investigated using positron annihilation spectroscopy. The samples were characterised by defect sensitive S and W-parameters using depth resolved slow positron beam. A dose dependency is observed in the nucleation and growth of helium bubbles with annealing temperature. An experimental evidence for the migration of smaller helium-vacancy complexes is observed via the variation in thickness/width of irradiated layer with temperature. The S–W plot clearly shows the regions corresponding to defect annealing, bubble nucleation and growth.     

Positrons and electron-irradiation induced defects in the layered semiconductor InSe

The positron annihilation characteristics of the layered semiconductor InSe have been investigated. No evidence for low temperature positron trapping is found in as-grown and heavily deformed InSe. The temperature dependence of the S-parameter in these sample exhibits an increase rate in good agreement with the linear expansion coefficient along the c-axis. The positron lifetime spectra of electron-irradiated 0.01% Sn-doped InSe show a long-lifetime component of 336 ps which is tentatively attributed to positrons trapped at isolated In vacancies. Isochronal annealing experiments performed on these samples show that the recovery of the positron lifetime measured at 77K is accomplished in two stages. The first, starting after annealing at 150K, could be induced by the formation of complexes (V_In-Sn_In). The second stage, observed at temperatures T375K, is attributed to the dissociation of these complexes and subsequent annealing of the In vacancies.     

缺陷态对4340钢-环氧树脂二维声子晶体带隙的影响

采用平面波展开法及平面波超元胞法研究缺陷态对4340钢-环氧树脂二维声子晶体带隙的影响. 以环氧树脂作为基底,把正方形结构排列的4340钢均匀的插入基底中,计算完整晶体、45°线缺陷态晶体、90°线缺陷态晶体、135°线缺陷态晶体、180°线缺陷态晶体的带隙. 结果表明,缺陷态的带隙宽度与完整晶体的带隙宽度相比最大可增大约31倍;对于不同的缺陷结构在F=0.1-0.9的范围内均有带隙出现且随着缺陷态角度的增大. 同时讨论带隙数目N,最低带隙相对宽度Δω/ω_g与填充率F之间的关系. 关键词： 缺陷态 带隙宽度 带隙数目     

Demonstration of positron re-emission microscopy using an immersion objective

Hulett et al. have suggested forming a magnified image of the positrons re-emitted from a surface having a negative positron affinity as a new kind of microscope, the positron re-emission microscope (PRM). We have built an immersion objective (cathode lens) for the PRM and obtained the first images using a Ni film back-illuminated with 5 keV positrons from a brightness enhanced slow positron beam. The magnification at the detector plane is 330x and the resolution is better than 1m. With the addition of a projector lens the magnification and resolution should be sufficient to observe defect structures and large molecules on the surface.     

Triplet exciton states in ammonium tetraphenylborate crystals

In the study of spontaneous exciting luminescence of polycrystalline BPh₄NH₄ structures, it was shown that observed luminescence is caused by triplet exciton states which are stable at low temperatures under dark conditions. Triplet excitons are formed when an electron is transferred from the anionic part of complexes to cations of neighboring complexes. The ATPB crystal structure makes it possible to switch ∼2% of complexes from states with S = 0 to the state with S = 1, i.e., to provide high density of data recording. Information is read when luminescence is excited and is erased when a structure is heated to room temperatures. Switching of ATPB states from S = 0 to S = 1 by light should be of interest for spintronics.     

Dynamic characteristics of the low-temperature decomposition of the C20 fullerene

A novel algorithm has been proposed for simulating thermal decomposition of atomic clusters at such low temperatures that the corresponding lifetimes are macroscopic and, hence, standard molecular dynamics algorithms are inapplicable. The proposed algorithm is based on a combination of the molecular dynamics and Monte Carlo techniques. It has been used to calculate the temperature dependence of the lifetime of the thermalized C₂₀ fullerene until it decomposes at T=1300–4000 K. The frequency factor and activation energy of the decomposition have been determined. It has been demonstrated that the temperature dependences of the lifetimes of the heat-insulated and thermalized fullerenes differ significantly.     

Gas moderation of positrons

A variety of low-energy positron experiments need an improved brilliance of the beam by means of a remoderator. Conventionally, a tungsten foil or single crystal is used as a remoderator in transmission or reflection geometry. We have developed a new remoderation unit which is based on inelastic positron scattering and the drift of positrons in nitrogen gas. In first measurements we succeeded in detecting fully thermalized positrons. High positron losses occurred at the entrance of the gas cell, and therefore the injection of positrons will be improved for next measurements.     

Helium implanted CuHf as studied by TDPAC and positron lifetime measurements

¹⁸¹Ta time differential perturbed angular correlation (TDPAC) and positron lifetime measurements were carried out on homogeneously α-implanted CuHf samples. TDPAC measurements indicate the trapping of vacancy clusters and helium associated defect complexes by Hf atoms. The presence of helium-vacancy complexes and helium stabilised voids has been identified by positron lifetime measurements. Further the nucleation and growth stages of helium bubbles have been identified. TDPAC and positron lifetime measurements indicate that Hf atoms act as heterogeneous nucleating centers for helium bubbles. Hf atoms are found to suppress the bubble growth in CuHf as indicated by the results of positron lifetime measurements.     

氮原子修饰点缺陷石墨烯结构和性质的理论研究

氮原子掺杂石墨烯对基于石墨烯的器件和催化研究具有重要的应用价值.本文采用基于密度泛函理论的计算方法,研究了氮原子修饰的C-Bridge(碳原子吸附在石墨烯碳碳键桥位)、C-Top(碳原子吸附在石墨烯一个碳原子上方)和C7557(碳原子对吸附在石墨烯碳环上方)三种不同点缺陷类型的石墨烯物理性质.讨论不同缺陷石墨烯结构在用氮原子进行修饰前后体系的稳定性、电子结构等;计算得到了缺陷处原子的分波态密度(PDOS)图,分析了原子间的相互作用;模拟出氮原子修饰后缺陷石墨烯恒流模式的STM图像,以便和实验上得出的图像进行对比.计算结果表明,对于所选取的三种不同缺陷,氮原子能够较稳定地吸附在缺陷表面.C-Bridge和C-Top缺陷结构本身具有磁矩,经氮原子修饰后结构磁矩消失.与之相反,C7557缺陷结构本身没有磁矩,经氮原子修饰后缺陷体系带有磁矩.另外,C-Bridge和CTop两种不同缺陷结构石墨烯经过氮原子修饰后,体系几何结构变得完全一样.     

Formation of defect structures in Au-polysilane interfaces probed by low energy positron beams

Formation and accumulation of defect structures at interfaces between polysilanes and vacuum-evaporated gold (Au) electrodes are discussed quantitatively by low energy positron annihilation spectroscopy. The size distribution of the defects at the interface is analyzed based on the values of ortho-positronium (o-Ps) lifetime (τ₃), and no effect of the evaporation process is observed in the polymer films. The intensity of o-Ps (I₃) indicates no considerable change before and after Au evaporation on dialkyl-substituted polysilanes, however, the values of I₃ is increased ∼20% in phenyl-substituted polysilane (PMPS) by the evaporation. The I₃ dependence on incident positron energy suggests the formation of the defects not only at an Au-PMPS interface but also in PMPS bulk phase as deep as 400 nm from the interface. Phenyl ring dissociation from the polymer backbone will play a significant role in the selective formation of the defects in PMPS. This is the first report on the direct measurement of defect structures at conjugated polymer-metal interface with non-destructive way, implying that electrode fabrication by vacuum evaporation affects the solid state structure of polymers.     

First principles molecular dynamics study of nitrogen vacancy complexes in boronitrene

We present the results of first principles molecular dynamics simulations of nitrogen vacancy complexes in monolayer hexagonal boron nitride. The threshold for local structure reconstruction is found to be sensitive to the presence of a substitutional carbon impurity. We show that activated nitrogen dynamics triggers the annihilation of defects in the layer through formation of Stone-Wales-type structures. The lowest energy state of nitrogen vacancy complexes is negatively charged and spin polarized. Using the divacancy complex, we show that their formation induces spontaneous magnetic moments, which is tunable by electron or hole injection. The Fermi level s-resonant defect state is identified as a unique signature of the ground state of the divacancy complex. Due to their ability to enhance structural cohesion, only the divacancy and the nitrogen vacancy carbon-antisite complexes are able to suppress the Fermi level resonant defect state to open a gap between the conduction and valence bands.     

Quark-gluon plasma formation in the central rapidity region and finite size effects of colliding nuclei

The energy density of the central products in the ultra-relativistic heavy ion collisions are calculated. In our estimation, the special attention is paid to the space-time extension of the emission points of the secondary hadrons which are originate in the successive nucleon-nucleon interactions within the finite size of colliding nuclei. The average collision number per produced particle, in the final state interaction, is also calculated and is used as a criterion whether the system is thermalized or not. It turns out that the attainable energy density in the central heavy ion collision is sensitive to the spacetime extension of the emission points. However, if the incident energy and the mass numbers of colliding nuclei are high and large, we can get high enough energy density for the phase transition from a hadronic state to a quark-gluon plasma state.     

Ab initio study of the diffusion mechanisms of gallium in a silicon matrix

We present the results of a study into the diffusion mechanisms of Ga defects in crystalline Si using ab initio techniques. Five stable neutral configurations for single and multi-atom defects are identified by density-functional theory (DFT) calculations within the local density approximation and using a localized basis set as implemented in the SIESTA package. Formation energy (E _F ) calculations on these stable structures show the most likely neutral single-atom defect to be the Ga substitutional, with an E _F of 0.7 eV in good agreement with previous work. Charge state studies show the Ga tetrahedral interstitial defect to be in a + 1 state for most doping conditions. They also indicate the possibility for a gallium substitutional-tetrahedral interstitial complex to act as a deactivating center for the Ga dopants except in n-doped regime, where the complex adopts a − 1 charge state. Migration pathway calculations using SIESTA coupled with the activation relaxation technique (ART nouveau) allow us to determine possible migration paths from the stable configurations found, under various charge states. In general, diffusion barriers decrease as the charge state becomes more negative, suggesting that the presence of Si self-interstitials can enhance diffusion through the kicking out of substitutional Si and by adding negative charge carriers to the system. An overall picture of a possible Ga diffusion and complex formation mechanism is presented based on these results.     

氧含量对BiFeOδ多晶陶瓷介电特性的影响

采用固相反应法制备了不同含氧量的BiFeO_δ多晶陶瓷样品，利用HP4294A阻抗分析仪测量了样品的介电特性随频率和氧含量的变化，用正电子湮没寿命谱学的方法研究了样品中因氧含量的变化所引起的结构缺陷. 实验结果表明：引入氧空位和氧填隙离子缺陷都会使介电常数减小，而介电损耗则随氧含量的增加而增加，二者的变化范围均在10%—35%之间；对不同氧含量的BiFeO_δ样品，介电常数和介电损耗随测量频率的增加而减小. 氧空位的引入使得局域电子密度变小，正电子平均寿命τ_m增加. 在氧含量δ=2.99时电子密度最大(n_e=3.90×10²³/cm³)，继续增加氧含量对正电子寿命与局域电子密度的影响不大. BiFeO_δ样品的介电常数和介电损耗随氧含量的变化可以在空间电荷限制电导的框架下来理解.