六方AlN本征缺陷的第一性原理研究

用基于密度泛函理论平面波赝势法首先对六方AlN本征点缺陷(氮空位、铝空位、氮替代铝、铝替代氮、氮间隙、铝间隙)存在时的晶格结构进行优化，得到其稳定结构；然后通过各缺陷形成能的计算可得知其在生长过程中形成的难易程度；最后从态密度的角度对各种本征点缺陷引起的缺陷能级及电子占据情况进行了分析.发现除氮空位外其他本征缺陷在带隙中形成的能级都很深，要得到n型或p型AlN必须要引入外来杂质.计算得到的本征缺陷能级对于分析AlN的一些非带边辐射机理有重要帮助. 关键词： 六方AlN 形成能 缺陷能级 态密度     

六方氮化硼单层中一种(CN)3VB缺陷的第一性原理计算

二维六方氮化硼(hBN)的点缺陷最近被发现可以实现室温下的单光子发射,而成为近年的研究热点.尽管其具有重要的基础和应用研究意义,hBN中发光缺陷的原子结构起源仍然存在争议.本文采用基于密度泛函理论的第一性原理计算,研究hBN单层中一种B空位附近3个N原子被C替代的缺陷(CN)3VB.在hBN的B空位处,3个N原子各自带...     

碳化硅中氦离子高温注入引入的缺陷及其退火行为的光谱研究

对氦（He）离子高温（600 K）注入6H-SiC中的辐照缺陷,在阶梯温度退火后演化行为的拉曼光谱和室温光致发光谱的特征进行了分析.这两种方法的实验结果表明,离子注入所产生晶格损伤的程度与注入剂量有关;高温退火导致损伤的恢复,不同注入剂量造成的晶格损伤需要不同的退火温度才可恢复.在阶梯温度退火下呈现出了点缺陷的复合、氦-空位团的产生、氦泡的形核、长大等特性.研究表明：高温（600 K）注入在一定剂量范围内是避免注入层非晶化的一个重要方法,为后续利用氦离子注入空腔掩埋层吸杂或者制备低成本、低缺陷密度的绝缘层 关键词： 6H-SiC 离子注入 拉曼光谱 光致发光谱     

Investigation of radiation defects in Fe-Cr alloy

Abstract

The kinetics of radiation defect accumulation and subsequent recovery during/after electron irradiation below 273 K, at 323 K and 373 K were investigated for the Fe-15.7 at.% Cr using positron annihilation measurements at room temperature. Formation of vacancy clusters was observed at all of the irradiation temperatures. The formation of clusters and kinetics of their accumulation point to mobility of vacancies at least at room temperature. The cluster rearrangement and variations in the cluster configuration take place during annealing.     

Study of deep level defects in doped and semi-insulating n-6H-SiC epilayers grown by sublimation method

Deep level transient spectroscopy (DLTS) is employed to study deep level defects in n-6H-SiC (silicon carbide) epilayers grown by the sublimation method. To study the deep level defects in n-6H-SiC, we used as-grown, nitrogen doped and nitrogen-boron co-doped samples represented as ELS-1, ELS-11 and ELS-131 having net (N_D–N_A) ∼2.0×10¹² cm⁻³, 2×10¹⁶ cm⁻³ and 9×10¹⁵ cm³, respectively. The DLTS measurements performed on ELS-1 and ELS-11 samples revealed three electron trap defects (A, B and C) having activation energies E_c – 0.39 eV, E_c – 0.67 eV and E_c – 0.91 eV, respectively. While DLTS spectra due to sample ELS-131 displayed only A level. This observation indicates that levels B and C in ELS-131 are compensated by boron and/or nitrogen–boron complex. A comparison with the published data revealed A, B and C to be E₁/E₂, Z₁/Z₂ and R levels, respectively.     

Behavior of structure defects and hydrogen in neutron-irradiated stainless steels studied by positron annihilation method

Measurements of angular distributions of annihilation photons are applied to investigating structural defects and hydrogen behavior in annealed, plastically deformed, and irradiated stainless steels. It is determined that the whole cycle of investigations performed by positron diagnostics helped in tracing the formation and evolution of the defect structure and hydrogen behavior in different kinds of steels being subjected to complex physical–mechanical influences such as plastic deformation, hydrogenation and irradiation by fission neutrons. The high sensitivity of the electron–positron annihilation method allowed understanding even of details of the changes of the crystalline structure of multi-component materials.     

Charge-sensitive deep level transient spectroscopy of helium-ion-irradiated silicon, as-irradiated and after thermal annealing

Electrically active defects in the phosphor-doped single-crystal silicon, induced by helium-ion irradiation under thermal annealing, have been investigated. Isothermal charge-sensitive deep-level transient spectroscopy was employed to study the activation energy and capture cross-section of helium-induced defects in silicon samples. It was shown that the activation energy levels produced by helium-ion irradiation first increased with increasing annealing temperature, with the maximum value of the activation energy occurring at 873K, and reduced with further increase of the annealing temperature. The energy levels of defects in the samples annealed at 873 and 1073K are found to be located near the mid-forbidden energy gap level so that they can act as thermally stable carrier recombination centres.     

Helium irradiation-induced defects in deformed 316L stainless steel

Well-annealed 316L stainless steel was first cold rolled to 10% and 20% reductions in thickness and then irradiated by 50 keV He⁺ to a dose of 1 × 10²⁰ He⁺/m² at room temperature. Thermal desorption spectroscopy was used to investigate the helium desorption behaviour at different helium trapping states. The results showed that high-density dislocations had stronger inhibitory effect for helium desorption at temperatures from 800 to 1200 K. Positron annihilation Doppler broadening spectroscopy measurements were used to investigate the distribution of helium irradiation-induced defects. The S–E and ΔS–E plots clearly demonstrated that the helium irradiation-induced defects were trapped and restricted in motion by dislocations. The interaction between dislocations and helium irradiation-induced defects in deformed 316L stainless steel was investigated.     

Roles of local He concentration and Si sample orientation on cavity growth in amorphous silicon

(111)- and (100)-oriented Si samples were implanted with Si⁺ ions at 1 MeV to a dose of 1?×?10¹⁶?cm^?2 and with 5?×?10¹⁶ He⁺ cm^?2 at 10?keV or 50?keV and eventually annealed in the 800–1000°C temperature range. Sample characterisation was carried out by cross-section transmission electron microscopy, positron annihilation spectroscopy and nuclear reaction analysis. In addition to the formation of He bubbles at the projected range of He, bubbles were observed after solid-phase epitaxial growth (SPEG) of the embedded amorphous Si layer. The He threshold concentration required to obtain thermally stable bubbles in amorphised Si is between one and four orders of magnitude lower than in c-Si. Since bubble formation and growth take place in the a-Si phase, the interaction with SPEG during annealing was studied by considering (100) and (111) Si. Both the SPEG velocity and the resulting defects play a role on bubble spatial distribution and size, resulting in bigger bubbles in (111) Si with respect to (100) Si.     

Positron trapping mechanism in plastically deformed magnesium

In order to investigate positron–dislocation interactions, the evolution of the positron lifetime parameters with the degree of deformation of Mg samples was studied. For a low degree of thickness reduction a second component of 244?ps could be decomposed from the positron lifetime spectra. This component was attributed to dislocations introduced during deformation. For thickness reductions higher than 15% the value of the second component increases to 253?ps. This lifetime was assigned to jogs introduced along dislocations when multiple deformation systems were activated at high degrees of deformation. Positron experimental results were interpreted by the assumption that dislocations act as a previous step to positron localization at jogs. A trapping model with three stages, bulk annihilation and trapping at both dislocations and jogs, has been proposed to describe the trapping mechanism in the highly deformed samples. A sample with a thickness reduction of 40% was annealed from room temperature to 525?K. A recovery stage centred at 425?K was been detected. According to the literature this stage has been assigned to anneal out of dislocations.     

Compensating defect centres in semi-insulating 6H-SiC

Photoinduced transient spectroscopy (PITS) has been applied to study electronic properties of point defects associated with charge compensation in semi-insulating (SI) 6H-SiC substrates. The photocurrent relaxation waveforms were digitally recorded in a wide temperature range of 20–800 K and in order to extract the parameters of defect centres, a two-dimensional analysis of the waveforms as a function of time and temperature has been implemented. As a result, the processes of thermal emission of charge carriers from defect centres were seen on the spectral surface as the folds, whose ridgelines depicted the temperature dependences of emission rate for detected defect centres. The new approach was used to compare the defect levels in vanadium-doped and vanadium-free (undoped) SI 6H-SiC wafers.     

Computational studies of the effect of hydrogen on the thermalized positron state in amorphous silicon

The two-component density functional theory is applied to the study of the thermalized positron state in simulated structures of hydrogenated amorphous silicon. Results show that positron properties in bulk and ad hoc defect structures are sensitive to the defect free-volume. Using the normalized positron density, it is determined that the thermalized positron state is weakly localized at hydrogen-decorated vacancy-like complexes, and not at microscopic open volume defects. These defect complexes form as clusters of hydrogen-passivated dangling bonds. It is also found that hydrogen enhances the delocalization of positron density in the simulated structures. The relevance of the present results to the interpretation of actual positron lifetime spectroscopy in real materials is discussed.