Modulated optical reflectance measurements on amorphous silicon layers and detection of residual defects

Modulated optical reflectance measurements on amorphous silicon layers are presented and a simple theoretical model, which is in good agreement with the experiment, is proposed. Further, the correlation between defects remaining after recrystallization of the amorphous layers and the measured modulated optical reflectance is established. This measurement technique turns out to be useful for characterizing amorphous Si layers produced by ion implantation, for controlling the recrystallization of such layers, and for detecting residual defects.     

First-principles study of the segregation of boron dopants near the interface between crystalline Si and amorphous SiO2

We investigate the stability of boron dopants near the interface between crystalline Si and amorphous SiO₂ through first-principles density functional calculations. An interstitial B is found to be more stable in amorphous SiO₂ than in Si, so that B dopants tend to segregate to the interface. When defects exist in amorphous SiO₂, the stability of B is greatly enhanced, especially around Si floating bond defects, while it is not significantly affected near Si–Si dimers, which are formed by O-vacancy defects.     

非晶SiO_2薄膜中氧双键缺陷电子及光学特性的第一性原理研究

利用第一性原理对离子溅射沉积的非晶SiO2薄膜微观结构进行了分析、研究,结果表明,氧双键缺陷(SGs)可以作为体缺陷稳定存在于非晶SiO2中,SGs缺陷导致非晶SiO2薄膜材料禁带中引入了新的电子态,减小了禁带宽度;同时采用时相关密度泛函理论(TDDFT)对其光学特性进行了研究,得到非晶SiO2薄膜介电常数与入射光子能量间的关系曲线,从介电常数的虚部发现SGs缺陷在3.6eV处存在一个光学吸收峰.     

非晶SiO2薄膜中氧双键缺陷电子及光学特性的第一性原理研究

利用第一性原理对离子溅射沉积的非晶SiO2薄膜微观结构进行了分析、研究,结果表明,氧双键缺陷（SGs）可以作为体缺陷稳定存在于非晶SiO2中,SGs缺陷导致非晶SiO2薄膜材料禁带中引入了新的电子态,减小了禁带宽度;同时采用时相关密度泛函理论（TDDFT）对其光学特性进行了研究,得到非晶SiO2薄膜介电常数与入射光子能量间的关系曲线,从介电常数的虚部发现SGs缺陷在3.6eV处存在一个光学吸收峰。     

Atomic ordering in amorphous systems

A theoretical method is proposed for describing the atomic ordering in multicomponent amorphous systems. It accounts for both two-particle and multiparticle correlations between atoms. A configurational Hamiltonian allows for the existence of multiparticle interaction potentials. A crystal with an arbitrary number of various structural defects is assumed to model the amorphous state. These defects are regarded as new kinds of atoms. The present work is based on the multiparticle-entropy method.     

Atomistic origin of urbach tails in amorphous silicon

Exponential band edges have been observed in a variety of materials, both crystalline and amorphous. In this Letter, we infer the structural origins of these tails in amorphous and defective crystalline Si by direct calculation with current ab initio methods. We find that exponential tails appear in relaxed models of diamond silicon with suitable extended defects that emerge from relaxing point defects. In amorphous silicon (a-Si), we find that structural filaments of short bonds and long bonds exist in the network, and that the tail states near the extreme edges of both band tails are also filamentary, with much localization on the structural filaments. We connect the existence of both filament systems to structural relaxation in the presence of defects and of topological disorder.     

First-principles investigation of low energy E' center precursors in amorphous silica

We show that oxygen vacancies are not necessary for the formation of E' centers in amorphous SiO? and that a single O deficiency can lead to two charge traps. Employing molecular dynamics with a reactive potential and density functional theory, we generate an ensemble of stoichiometric and oxygen-deficient amorphous SiO? atomic structures and identify low-energy network defects. Three-coordinated Si atoms appear in several low-energy defects both in stoichiometric and O-deficient samples where, in addition to the neutral oxygen vacancy, they appear as isolated defects.     

A systematic analysis of defects in ion-implanted silicon

A classification scheme for the different forms of implant-related damage which arise upon annealing consisting of five categories is presented. Category I damage is subthreshold damage or that which results prior to the formation of an amorphous layer. If the dose is increased sufficiently to result in the formation of an amorphous layer then the defects which form beyond the amorphous/crystalline (a/c) interface are classified as category II (end of range) damage. Category III defects are associated with the solid phase epitaxial growth of the amorphous layer. The most common forms of this damage are microtwins, hairpin dislocations and segregation related defects. It is possible to produce a buried amorphous layer upon implantation, If this occurs, then the defects which form when the two a/c interfaces meet are termed category IV (clamshell, zipper) defects. Finally, category V defects arise from exceeding the solid solubility of the implanted species in the substrate at the annealing temperature. These defects are most often precipitates or dislocation loops.In addition to presenting examples of this classification scheme, new results emphasizing category II, IV, and V defects will be presented. For category II defects, the source, dose and mass dependence as well as the influence of pre- and post-amorphization is discussed. The category IV defects which arise from buried amorphous layers in {100} oriented As implanted samples is presented. Half loop dislocations which arise during annealing of high dose As implants, are shown to originate in the category V defects and grow upon dissolution of As clusters and precipitates.     

Intrinsic stability of quasicrystals under the generation of Frenkel pairs

Under irradiation metastable quasicrystals undergo a phase transition to an amorphous state. This transition can be reversed by annealing. As in normal crystalline materials the phase transition is considered to be triggered by generation and recombination of vacancies and interstitial atoms (Frenkel pairs). We have classified the possible Frenkel defects in a metastable monatomic quasicrystal with respect to geometric and energetic properties. With numerical simulation we have studied the behaviour of the quasicrystal under a load of Frenkel defects for various defect concentrations. We find three ranges of behaviour: up to 5% defects per atom the structure remains icosahedral, in a middle range it stays disordered icosahedral or it becomes either disordered or perfect crystalline, depending on the implementation of the defects. If there are more than 10% defects the structure becomes irreversibly amorphous. We finally compare our results with experimental data.     

Strain-induced formation of surface defects in amorphous silica: a theoretical prediction

We present a prediction for the formation of surface defects in a thin amorphous silica layer during relaxation of externally imposed stresses and strains, based on extensive ab initio molecular dynamics calculations. Our calculations show that the application of a biaxial compressive stress leads to the creation of edge-sharing tetrahedron and/or silanone defects at the silica surface, which turns out to facilitate strain relief with irreversible structural changes in the silica layer. We also discuss a possible correlation between the predicted formation of surface defects and the observed enhanced surface reactivity of amorphous silica under compressive strain conditions.     

Chemical bond approach to determining conductivity band gaps in amorphous chalcogenides and pnictides

The minimum energy required for the formation of conjugate pair of charged defects is found to be approximately equal to the experimental activation energy for d.c. conductivity in a number of amorphous chalcoganides and pnictides. This observation implies that the defect pair formation energy represents an intrinsic gap for transport in amorphous chalcogenides.     

Elastic dipoles in the model of single-crystal and amorphous copper

The characteristic values of the elastic polarizability tensor components of point defects in crystalline and amorphous copper, which determine changes in the elasticity tensor components upon introduction of defects, have been found using the molecular dynamics method. A relation of the elastic polarizability tensor with the main parameter of the interstitialcy theory, i.e., shear susceptibility, has been established. An analysis of the elastic polarizability tensors of defects in crystalline and amorphous copper has demonstrated that, in a noncrystalline structure, there are specific atomic configurations that under deformation manifest themselves similarly to elastic dipoles (interstitial atoms in a dumbbell configuration) in single-crystal copper.     

On the formation of amorphous layers by interdiffusion in zirconium-copper system

Formation of amorphous phase by solid state reaction has been observed in bulk copper-zirconium couples. Transmission electron microscopy (TEM), Auger electron spectroscopy (AES) and differential scanning calorimetry (DSC) techniques have been employed to detect and study the amorphous phase. The experimental observations have been explained with a model, which considers the breakdown of the a-zirconium lattice due to the solute enrichment beyond a certain limit where the nucleation of the amorphous phase becomes thermodynamically possible. The present-experiments convincingly show that amorphous phase can form in bulk diffusion couples made from large-grained well-annealed material and conclusively establish that the presence of crystal defects in high concentrations is not a pre-requisite for the formation of amorphous phase.     

Self-organized amorphous material in silicon (0 0 1) by focused ion beam (FIB) system

A method using a focused ion beam (FIB) to prepare a silicon amorphous material is presented. The method involves the redeposition of sputtered material generated during the interaction of the Ga⁺ ion beam with a silicon substrate material. The shape and dimensions of this amorphous material are self-organized and reproducible. The stability of this amorphous material under electron irradiation was investigated in the transmission electron microscopy (TEM). Electron irradiation can induce recrystallization of the amorphous material, resulting in the lateral and vertical growth, starting at an amorphous-crystalline interface, of polysilicon containing defects.     

Molecular hydrogen in a-si:H

It is demonstrated that in high quality hydrogenated amorphous silicon films nearly 40% of the contained hydrogen is in the form of hydrogen molecules individually trapped in the amorphous equivalent of tetragonal T sites. The majority of these molecular hydrogens are in the less-clustered component of the contained hydrogen. These results could have major implications for the understanding of light-induced defects and hydrogen mobility.     

Defect induced red shift in the luminescence spectra of amorphous silicon-hydrogen films

We present luminescence spectra of amorphous silicon-hydrogen films that shift to longer wavelengths with increasing defect density. We propose that the defects increase the density of states in the gap, which decreases the “thermalization gap”, which in turn shifts the luminescence spectra to the red. We also suggest that the same mechanism is present in doped amorphous silicon films.     

非晶态合金与氢相互作用的研究进展

非晶态合金在力学性能、耐磨耐蚀性、磁性等方面比传统晶态合金具有显著优势,是一类有优良应用前景的新型结构与功能材料.非晶态合金与氢相互作用可以产生很多有趣的物理化学现象和应用.本文从物理基础和材料应用两个方面评述非晶态合金和氢相互作用的研究进展,在物理基础研究方面,从氢在非晶态合金中的存在状态出发,讨论氢在非晶态合金中的溶解、分布、占位和扩散等相关物理问题,进而分析氢对非晶态合金的热稳定性、磁性、内耗、氢脆等的影响.在材料应用研究方面,对非晶态储氢合金、非晶态合金氢功能膜、吸氢改善非晶态合金的塑性和玻璃形成能力、氢致非晶化、利用非晶态合金制备纳米储氢材料等方面的研究进展进行评述.最后总结并展望有关非晶态合金与氢相互作用的研究和应用.     

Far infrared absorption of a-Ge and a-Ge-Ga alloys

We have studied the absorption of amorphous germanium and amorphous germanium-gallium alloys in the far infrared phonon absorption region. The results have been obtained using a new technique which is particularly suited to the use of thin samples and has provided data free from the interference effects which have plagued other workers. We discuss the absorption mechanism is terms of the charges associated with the structural defects and the gallium acceptor states.