The vacancy-interstitial pair in electron irradiated germanium

We have studied the influence of the nature and concentration of donor impurity on the 65°K and 35°K stages in electron irradiated n-type germanium. Because the nature of the impurity does not influence the 65°K stage and because this stage is present alone in lightly doped samples, we confirm that it is associated with the annihilation of a vacancy-interstitial pair. Because the 35°K stage is directly connected to the impurity concentration, and not to the free electron concentration, we conclude that it is associated with the annihilation of a vacancy and interstitial-impurity pair. We have shown that the annihilation of the vacancy-interstitial pair occurs through the interstitial mobility at 65°K, 27°K and 4.5°K depending on its charge state, and that the interstitial-impurity mobility occurs at 35°K.

Our model explains easily the radiation annealing, the behavior of irradiated p-type germanium and can be extended to the case of indium antimonide and perhaps of silicon.     

Atomistics of helium diffusion in copper and tungsten

Using previously determined interatomic potentials, the activation energy for migration of a single substitutional helium atom in copper and tungsten has been determined. The mechanism of migration involves the jump of the helium atom out of the vacancy concurrent with the jump of a host atom into that vacancy. The helium then occupies the vacant site created by the jumping host atom, resulting in a substitutional helium at a distance of √2 r ₀ (√3r ₀) from its original site in copper (tungsten). The rate-limiting step in the process is found to be the jump of the helium out of the vacancy, the activation energy for which is 2.15 eV in copper and 4.69 eV in tungsten.     

Computer simulation of vacancy migration in a fcc tilt boundary

Vacancy jumps in a bicrystal model of Σ = 5 (36.9°) [001] tilt boundary in aluminum have been observed at temperatures between 700 and 800 K by means of molecular dynamics simulation. Preliminary results indicated considerable structure dependence and yielded an activation energy for vacancy migration of 0.38 eV. In contrast to a previous study of vacancy migration in a bcc tilt boundary, thermal activation of a boundary interstitial by Frenkel pair production was not observed.     

Interaction between impurity nitrogen and tungsten: a first-principles investigation

We investigate the stability, diffusion, and impurity concentration of nitrogen in intrinsic tungsten single crystal employing a first-principles method, and find that a single nitrogen atom is energetically favourable for sitting at the octahedral interstitial site. A nitrogen atom prefers to diffuse between the two nearest neighboring octahedral interstitial sites with a diffusion barrier of 0.72 eV. The diffusion coefficient is determined as a function of temperature and expressed as D(N)=1.66×10^-7exp (-0.72/kT). The solubility of nitrogen is estimated in intrinsic tungsten in terms of Sieverts' law. The concentration of the nitrogen impurity is found to be 4.82×10^-16 Å^-3 at a temperature of 600 K and a pressure of 1 Pa. A single nitrogen atom can easily sit in an off-vacancy-centre position close to the octahedral interstitial site. There exists a strong attraction between nitrogen and a vacancy with a large binding energy of 1.40 eV. We believe that these results can provide a good reference for the understanding of the behaviour of nitrogen in intrinsic tungsten.     

Athermal migration of vacancies in iron and copper induced by electron irradiation

Abstract

Irradiation with high-energy particles induces athermal migration of point defects, which affects defect reactions at low temperatures where thermal migration is negligible. We conducted molecular dynamics simulations of vacancy migration in iron and copper driven by recoil energies under electron irradiation in a high-voltage electron microscope. Minimum kinetic energy required for migration was about 0.8 and 1.0 eV in iron and copper at 20 K, which was slightly higher than the activation energy for vacancy migration. Around the minimum energy, the migration succeeded only when a first nearest neighbour (1NN) atom received the kinetic energy towards the vacancy. The migration was induced by higher kinetic energies even with larger deflection angles. Above several electron-volts and a few 10s of electron-volts, vacancies migrated directly to 2NN and 3NN sites, respectively. Vacancy migration had complicated directional dependence at higher kinetic energies through multiple collisions and replacement of atoms. The probability of vacancy migration increased with the kinetic energy and remained around 0.3–0.5 jumps per recoil event for 20–100 eV. At higher temperatures, thermal energies slightly increased the probability for kinetic energies less than 1.5 eV. The cross section of vacancy migration was 3040 and 2940 barns for 1NN atoms in iron and copper under irradiation with 1.25 MV electrons at 20 K: the previous result was overestimated by about five times.     

Mössbauer study of 57Fe in GaAs and GaP following 57Mn+ implantation

Ion implantation provides a precise method of incorporating dopant atoms in semiconductors, provided lattice damage due to the implantation process can be annealed and the dopant atoms located on regular lattice sites. We have undertaken ⁵⁷Fe emission Mössbauer spectroscopy measurements on GaAs and GaP single crystals following implantation of radioactive ⁵⁷Mn^?+? ions, to study the lattice sites of the implanted ions, the annealing of implantation induced damage and impurity–vacancy complexes formed. The Mössbauer spectra were analyzed with four spectral components: an asymmetric doublet (D1) attributed to Fe atoms in distorted environments due to implantation damage, two single lines, S1 assigned to Fe on substitutional Ga sites, and S2 to Fe on interstitial sites, and a low intensity symmetric doublet (D2) assigned to impurity–vacancy complexes. The variations in the extracted hyperfine parameters of D1 for both materials at high temperatures (T?> 400 K) suggests changes in the immediate environment of the Fe impurity atoms and different bonding mechanism to the Mössbauer probe atom. The results show that the annealing of the radiation induced damage is more prominent in GaAs compared to GaP.     

Annealing of γ-ray irradiated lithium compensated p-type silicon

Abstract

Annealing behavior of electrical properties and photoluminescence spectra both at 77 °K in electron-irradiated melt-grown n-GaAs were investigated. Defects electrically active in the Hall mobility and carrier removal anneal through two stages centered at 250° and 460 °K. From the temperature dependence of carrier concentration the existence of a defect level located near 0.15 eV below the conduction band is supposed. Several emission bands are resolved at 1.51, 1.47, 1.415, 1.305 and ～1.2 eV in photoluminescence experiments. Electron irradiation (1.5–2.0 MeV) causes a remarkable decrease in emission intensity of 1.51 and ～1.2 eV bands. Recovery of emission intensity occurs remarkably when samples are annealed to 520 °K which would correspond to the 460 °K annealing stage for carrier concentration and Hall mobility. The 250 °K annealing stage is not observed in photoluminescence experiments. The 1.415 eV peak appears clearly after irradiation and grows remarkably with the 520 °K annealing, especially in Si-doped samples, resulting in large reverse annealing. This band is tentatively speculated to be a complex of Si on As site with As vacancy. Moreover, in samples doped with Te a new emission band at 1.305 eV (9500 Å) is observed after 470°–620 °K annealing.     

替位杂质对贵金属(111)表面稳定性影响的分子动力学研究

采用嵌入原子方法的原子间相互作用势，通过分子动力学方法研究了过渡族金属Cu，Ag，Au，Ni，Pd，Pt(111)表面的相互替位掺杂对表面稳定性的影响，计算了替位掺杂体系的表面能与表面空位形成能，探讨了影响表面稳定性的因素及其变化规律. 计算表明：替位杂质对表面能变化的影响主要是替位杂质的凝聚能和原子半径，而影响空位形成能变化的原因除凝聚能和原子半径外，合金溶解热具有重要的作用. 此外，通过替位杂质导致的体系表面能变化对合金体系的偏析行为进行了预测，理论预测与实验结果符合很好. 关键词： 替位杂质 贵金属 表面能 表面空位形成能     

Thermoelectric power measurements in polycrystalline AgI: Cd system

Thermoelectric power of polycrystalline AgI: Cd system was measured as a function of temperature from 50 to 180°C. The heat of transport $\text{Q}{}^1$, intrinsic vacancy concentration c_o and ratio of interstitial to vacancy mobilities in the β phase were deduced under the assumption of no association. The heat of transport $\text{Q}{}^1$ was also temperature dependent in β-AgI: 0.27 eV at 80°C, 0.21 eV at 100°C and 0.17 eV at 120°C. It was estimated that the formation energy of the defect pair h_F was 0.66 ± 0.06 eV and the activation energies for motion of vacancies and interstitials were 0.55 ± 0.03 and 0.38 ± 0.03 eV, respectively. These approximately agree with data reported up to date in single and poly- crystal β-AgI. The heat of transport of vacancies was approximately equal to the activation energy of vacancy migration.     

Sites and diffusion for muons and hydrogen in titanium hydrides

Low temperature sites for muons implanted in TiHx have been found to be a mixture of interstitial and substitutional sites, with substitutional occupancy determined by the probability that a muon in an interstitial site will have a vacant nearest neighbor substitutional site. As with ZrHx, activation from the interstitial site is observed below 300 K. From the depolarization rate in the substitutional site, the muon likely displaces the neighboring H atoms by about 0.1 A. Diffusion for the substitutional muons occurs above room temperature with an activation of about 0.38 eV, which is less than the 0.505 eV for hydrogen vacancy motion observed by NMR. To explain this the muon transition rate to a vacancy must be less than that of hydrogen.     

用第一性原理研究K空位对KDP晶体激光损伤的影响

 用基于密度泛函理论及超软赝势的第一性原理研究了KH­­­₂PO₄(KDP)晶体中K空位的电子结构、形成能及驰豫构型。讨论了K空位形成后电荷密度的重新分布、相应的电子态密度和能带结构等性质。计算得到中性K空位的形成能为6.5 eV, 远小于间隙K原子点缺陷形成能13.07 eV。K空位的存在使晶胞体积增大, 分别沿结晶学轴a方向增大近0.8%, b方向增大近0.87%, c方向增大近1.2%，同时使与之配位的8个氧原子发生较大位移，使这8个氧形成的空腔体积增大近3.2%。空腔体积的增大不仅促进了各种点缺陷的扩散迁移，而且有利于其它杂质原子的填隙。K原子迁移率的增大会引起离子电导率的增大，因而会降低KDP的激光损伤阈值，因此从这个方面讲，K空位的存在是不利的。但是如果能从实验上（如热退火）利用K空位所造成的扩散通道排出或改善缺陷结构，则可提高KDP晶体的光学质量。     

Trapping of helium atom by vacancy in tungsten: a density functional theory study

The interaction between helium (He) atom and vacancy defect in tungsten (W) has been investigated by using first-principles simulations. We have obtained that the most stable site for He in tungsten is the substitutional position because He can keep its own electronic structure at this position. In the studied tungsten system, vacancy can act as a trapping center for surrounding He atom with negative trapping energy. The migration behaviors of He atom at tetrahedral interstitial site in W, which can be trapped by vacancy but the final position is almost unchanged comparing with its initial position through structural relaxation, have been predicted and discussed. It is also found that single He atom prefers to go through an octahedral site rather than through a direct path to the vacancy, and the stronger the interaction between He atom and vacancy is, the lower the migration barrier will be.     

Diffusion and lattice location of lithium in zinc telluride

The diffusion of Li in ZnTe has been investigated in the temperature range 400–700°C by use of nuclear analysis and chemical or ion beam etching techniques. The penetration profiles are complex and most of them were found to show three regions. The experimental results are interpreted as a superposition of different diffusion mechanisms: one where the impurity diffuses simultaneously in substitutional and interstitial forms, the interstitial form being trapped at defects, and the other which involves short-circuit paths. Activation energies and diffusion constants D_o were measured. Furthermore the channeling technique was used for lattice location. This revealed that (60–80)% of the lithium atoms occupy the zinc substitutional site following annealing at 500°C.     

硅中的过渡元素杂质能级

本文提出了半导体中过渡元素杂质的一个简单模型,用格林函数方法计算了硅中替代和间隙原子产生的杂质能级和波函数。发现两者的性质有很大的差别。替代原子只有当d原子能级V_d低于价带顶时才能产生杂质能级。它的波函数主要是悬键态,当能级靠近导带边时变成正键态。间隙原子只有当V_d高于价带顶时才能产生杂质能级。它的波函数主要是中心原子d态,当能级靠近导带边时变成弱反键态。最后定性地说明了过渡元素杂质能级的化学趋势和一些实验事实。 关键词：     

Migration and agglomeration of heliumatoms in copper

The magration and agglomeration of Helium atoms in He irradiated Cu was studied between 10 K and 900 K by perturbed γγ angular correlation (PAC) measurements using the radioactive probe atom¹¹¹In. Trapping of interstitial and substitutional He atoms is observed already after irradiation at 10 K. Substitutional He (He-yacancy pair) is bound in the nearest neighbourhood to the¹¹¹In probe atom and seems to be stable up to 725 K (E _He1V1 ^b ≥2.1 eV). The onset of vacancy assisted He agglomeration in Cu is observed at 250 K.     

替位杂质对低能Pt原子与Pt(111)表面相互作用影响的分子动力学模拟

采用嵌入原子方法的原子间相互作用势，通过分子动力学方法模拟了低能Pt原子与Cu，Ag，Au，Ni，Pd替位掺杂Pt(111)表面的相互作用过程，系统研究了替位原子对表面吸附原子产额、溅射产额和空位缺陷产额的影响规律，分析了低能沉积过程中沉积原子与基体表面的相互作用机理以及替位原子的作用及其影响规律.研究结果显示：替位原子的存在不仅影响着沉积能量较低时的表面吸附原子的产额与空间分布，而且对沉积能量较高时的低能表面溅射过程和基体表面空位的形成产生重要影响.替位原子导致的表面吸附原子产额、表面原子溅射以及空位形 关键词： 分子动力学 低能粒子 替位掺杂 表面原子产额 溅射 空位     

Irradiation effects in II-VI compounds

Abstract

A summary of published results on electron energy threshold measurements in II–VI compounds, and their interpretation in terms of damage on the metal and chalcogenide sublattices, is given. EPR results in irradiated II–VI compounds are also reviewed. These include the F⁺ center in ZnS; ZnO, and BeO and new results on the zinc vacancy (V) in ZnSe. For the zinc vacancy, optical absorption bands at 4680Å and 8850Å are identified with V^? and a band at 5000Å is tentatively assigned to V^?. The activation energy for anneal of the vacancy is measured to be 1.26±.06 eV, and this is tentatively identified as the activation energy for vacancy motion. An EPR spectrum produced in a 20.4 °K irradiation is tentatively identified as a zinc vacancy-interstitial pair. Complete annealing occurs for this defect in the range 60–100 °K.     

The unambiguous identification of vacancy migration stage in resistivity recovery of irradiated metals based on trapping of vacancies at probe impurity atoms

The method of resistivity recovery is a powerful tool for studying point defects in irradiated metals. However, the method is nonspecific with respect to a type (vacancy or interstitial) of investigated defects. To overcome this shortcoming, we made use of opposite signs of excess electric charges of the vacancies and self-interstitial atoms in a lattice. Resistivity loss takes place on trapping of vacancies at impurity atoms if excess charges of the impurity atom and defect are opposite in sign. A way of selecting the impurity atoms with the excess charge opposite in sign to that of vacancies is proposed. The specific evolution of resistivity recovery spectrum induced by vacancy trapping at the selected impurity atoms (probe traps) allows one to unambiguously identify the stage of free long-range vacancy migration.     

Modeling vacancies and hydrogen impurities in graphene: A molecular point of view

We have followed a ‘molecular’ approach to study impurity effects in graphene. This is thought as the limiting case of an infinitely large cluster of benzene rings. Therefore, we study several carbon clusters, with increasing size, from phenalene, including three benzene rings, up to coronene 61, with 61 benzene rings. The impurities considered were a chemisorbed H atom, a vacancy, and a substitutional proton. We performed HF and UHF calculations using the STO-3G basis set. With increasing cluster size in the absence of impurities, we find a decreasing energy gap, here defined as the HOMO-LUMO difference. In the case of H chemisorption or a vacancy, the gap does not decrease appreciably, whereas it is substantially reduced in the case of a substitutional proton. The presence of an impurity invariably induces an increase of the density of states near the HOMO level. We find a zero mode only in the case of a substitutional proton. In agreement with experiments, we find that both the chemisorbed H, the substitutional proton, and the C atom near a vacancy acquire a magnetic moment. The relevance of graphene clusters for the design of novel electronic devices is also discussed.