DFT方法研究掺杂氮化硅对SONOS器件保持性能的作用

可通过对氮化硅层掺杂来改变俘获电荷的缺陷种类和数量的方法，改善SONOS非挥发性存储器件的保持性能.建立无定形氮化硅和氧、硫、磷、氟或氯掺杂氮化硅中缺陷的簇模型；根据第一性原理的密度泛函理论(DFT)，对缺陷的簇模型结构优化并计算能量，得到缺陷俘获电荷过程的能量变化.发现缺陷俘获电子的能力比俘获空穴的能力好，电子释放过程应对温度敏感，而空穴释放过程主要由隧穿机理控制.预测与氧氮化硅一样，硫或磷掺杂氮化硅代替氮化硅作为SONOS器件的电荷储存层，可改善器件的保持性能.     

Role of free carriers in the application of optically detected magnetic resonance for studies of defects in silicon

The influence of free carriers on optically detected magnetic resonance (ODMR) signals for defects in silicon is discussed. The presence of free carriers induces a strong background signal in the ODMR spectrum due to carrier heating effects in a microwave field. This background signal often obscures a possible detection of a defect-related magnetic resonance signal and is therefore highly undesirable. To avoid this problem, a delayed ODMR (D-ODMR) technique is employed. On the other hand, the presence of free carriers provides a medium for a possible ODMR detection of nonradiative defects. This is realized by a shunt pass of carrier recombination at such defects, which competes with the radiative carrier recombinations detected optically, and gives rise to negative ODMR signals for the defects responsible for the nonradiative recombination. Typical examples from recent studies of these different cases of defects in silicon are demonstrated.Dedicated to H.-J. Queisser on the occasion of his 60th birthday     

Technological aspects of oxidated porous silicon waveguides

Technological aspects related to the fabrication of buried oxidized porous silicon waveguides (OPSWG) as the influence of swirl defects and a suitable epitaxial method to bury OPSWG have been investigated. The influence of swirl defects on OPSWG performances is presented. The formation of a non-homogeneous porous silicon, caused by swirl defects, results in an incomplete oxidation and in an increase of optical loses. The idea of burying waveguides has been tested by a suitable epi process covering using dichlorosilane and silane as reacting gases. The paper presents and discusses the preliminary results. In this paper, are presented the technological studies related to the fabrication of buried OPSWG: (i) swirl defects influence on the structure and on the guiding properties of OPSWG; (ii) epitaxial deposition process suitable for the realization of defects free silicon layer over the OPSWG.     

The development of an inspection system for defects in silicon crystal growth

This study presents an inspection system to detect the growth defects of silicon crystals that comprise a CCD camera, an LED light source, and power modulation. The defects on multicrystalline silicon can be observed clearly while the silicon wafer were irradiated by the red LED light at a small lighting angle (i.e., 20–30°). However, the growth defects on monocrystalline silicon wafer were difficult to observe because of it low image intensity. And then, the growth defects image was significantly enhanced when the wafer was illuminated by a white LED (WLED) and rotated at a specific angle (i.e., 23°). The experimental results showed that the WLED illumination system made the growth defects more easily observable than did other LED sources (i.e., red, blue, and green LEDs). In addition, the proposed inspection system can be used for on-line fast detection for quality control of monocrystalline silicon wafer.     

Diffuse x-ray scattering study of the formation of microdefects in heat-treated dislocation-free large-diameter silicon wafers

Diffuse x-ray scattering (DXS) is used to study the formation of microdefects (MDs) in heat-treated dislocation-free large-diameter silicon wafers with vacancies. The DXS method is shown to be efficient for investigating MDs in silicon single crystals. Specific defects, such as impurity clouds, are found to form in the silicon wafers during low-temperature annealing at 450°C. These defects are oxygen-rich regions in the solid solution with diffuse coherent interfaces. In the following stages of decomposition of the supersaturated solid solution, oxide precipitates form inside these regions and the impurity clouds disappear. As a result of the decomposition of the supersaturated solid solution of oxygen, interstitial MDs form in the silicon wafers during multistep heat treatment. These MDs lie in the {110} planes and have nonspherical displacement fields. The volume density and size of MDs forming in the silicon wafers at various stages of the decomposition are determined.     

Physical model for the evolution of the defect system of silicon carbide with allowance for the internal elastic stress fields during implantation of Al+ and N+ and subsequent annealing

A theoretical analysis is offered for the formation and development of defects in silicon carbide implanted with nitrogen and aluminum ions and then annealed. The diffusion of defects, the formation of complexes, and the influence of the internal elastic stress fields produced by the implanted ions and the created complexes on the migration of interstials are taken into account. The computed distributions of defects agree satisfactorily with the experimental data. Certain kinetic parameters of silicon carbide are estimated numerically. Zh. Tekh. Fiz. 69, 43–50 (October 1999)     

A model study of the electronic structure changes due to impurities with Z ≠ 4, vacancy and carbon at the silicon (111) surface

A tight-binding model for point defects at the silicon (111) surface is developed. It verifies a sum rule and exhibits a great flexibility to study different types of defects. The migration of donors and acceptors to the surface and the role played by surface point defects in surface instabilities are discussed.     

Electron irradiation-induced defects in lithium doped n-type silicon with different oxygen concentrations

Electron irradiation-induced defects and their annealing behaviour in lithium (Li) doped n-type silicon containing different oxygen concentrations have been studied with deep level transient spectroscopy (DLTS) in conjunction with the capacitance-voltage (C-V) method. Two Li-related defects E(0.17) and E(0.50) situated at, respectively, 0.17 and 0.50 eV below the conduction band minimum have been observed on different conditions. It has been shown that oxygen in silicon can restrain the interaction between Li and radiation-induced defects. Only when the concentration of Li is not far less than that of oxygen in silicon can lithium interact effectively with radiation-induced defects.     

On the influence of extrinsic point defects on irradiation-induced point-defect distributions in silicon

A semi-quantitave model describing the influence of interfaces and stress fields on {113}-defect generation in silicon during 1-MeV electron irradiation, is further developed to take into account also the role of extrinsic point defects. It is shown that the observed distribution of {113}-defects in high-flux electron-irradiated silicon and its dependence on irradiation temperature and dopant concentration can be understood by taking into account not only the influence of the surfaces and interfaces as sinks for intrinsic point defects but also the thermal stability of the bulk sinks for intrinsic point defects. In heavily doped silicon the bulk sinks are related with pairing reactions of the dopant atoms with the generated intrinsic point defects or related with enhanced recombination of vacancies and self-interstitials at extrinsic point defects. The obtained theoretical results are correlated with published experimental data on boron-and phosphorus-doped silicon and are illustrated with observations obtained by irradiating cross-section transmission electron microscopy samples of wafers with highly doped surface layers.     

On the recombination of intrinsic point defects in dislocation-free silicon single crystals

The recombination of intrinsic point defects in dislocation-free silicon single crystals is investigated. It is established experimentally and confirmed by thermodynamic calculations that this process in the vicinity of the crystallization front is hindered by the recombination barrier. The recombination parameters (such as the recombination barrier height, the recombination time, and the recombination factor) for the model describing the dynamics of point defects at low and high temperatures are evaluated in terms of the heterogeneous mechanism of nucleation and transformation of grown-in microdefects. It is confirmed that the decomposition of a supersaturated solid solution of point defects can occur according to two mechanisms, namely, the vacancy and interstitial mechanisms. Vacancies and intrinsic interstitial silicon atoms find sinks in the form of oxygen and carbon background impurities. It is demonstrated that the formation of “intrinsic-point-defect-impurity” pairs is a dominant process in the vicinity of the melting temperature.     

Initial applications of the molecular model to compute defect vibrations of oxygen in silicon

Abstract

We have employed the molecular model introduced first by Jaswal to compute the vibrational spectra of oxygen bearing defects in a silicon crystal. This was done in the context of a silicon molecular cluster with outer valencies terminated by hydrogen. We employ the MINDO/3 semi-empirical electronic structure method to compute the total energy of the molecular cluster. We examine the conditions in applications of the molecular model required for accurate predictions of oxygen local-mode vibrational frequencies. We find that the oxygen atom and its nearest neighbor silicon atoms must be allowed to vibrate. The nearest-neighbor and next nearest-neighbor shells of silicon atoms must be allowed to relax from their lattice positions. The outermost relaxed shell of silicon atoms should be bonded to silicon atoms in their lattice positions. We apply the molecular model to three defects of crystalline silicon; interstitial oxygen, oxygen in a vacancy (the A-center), and two oxygen atoms in a vacancy. Comparison of our computed local-mode oxygen vibration frequencies with experiment shows the computed oxygen local-mode frequencies to be almost uniformly 10% greater than those observed. Isotope shifts fit experiment equally well. We conclude that the molecular model represents an accurate and efficient approach for the computation of defect local mode vibrational frequencies for oxygen and other defects in crystalline silicon.     

Capturing properties of a threefold coordinated silicon atom in silicon nitride: Positive correlation energy model

The electronic structure and capturing properties of threefold coordinated silicon atoms (≡Si·) and the Si-Si bond in silicon nitride (Si₃N₄) were studied using the ab initio density functional theory. The results show that the previously proposed negative correlation energy (NCE) model is not applicable to Si₃N₄. The NCE model was proposed for interpreting the absence of the ESR signal for threefold coordinated silicon defects and suggested that an electron can transfer between two silicon defects. We proposed that the absence of this ESR signal is due to the creation of neutral diamagnetic Si-Si defects in Si₃N₄. This model offers the most fundamental theory for explaining the hole localization (memory) effect in silicon nitride.     

X-ray diffraction projection topography: Possibilities of the quantitative analysis of images of defects

We propose methods for obtaining quantitative data on the parameters of defects that are observed on projection topographs and determining the main parameters (the displacement-field value and character, the depth of the occurrence of defects under the input surface of the crystal, their spatial orientation, and other parameters) of defects from the characteristics of a diffraction image that is recorded on projection topographs. The possibility of determining the main characteristics of defects through the analysis of diffraction images on projection topographs is shown using the example of rectilinear dislocations introduced into a silicon monocrystal upon plastic bending.     

Coherent anti-Stokes Raman scattering microspectroscopy of silicon components with a photonic-crystal fiber frequency shifter

Coherent anti-Stokes Raman scattering (CARS) microspectroscopy of silicon components is demonstrated with pump and probe fields delivered by a mode-locked Cr:forsterite laser and the frequency-shifted soliton output of a photonic-crystal fiber as a Stokes field. CARS microspectroscopy is shown to allow a visualization of microscale features and defects on the surface of silicon wafers, offering much promise for online diagnostics of electronic and photonic silicon chip components.     

Study of the electrical and optical properties of silicon containing oxygen precipitates

The properties of n-type silicon with oxygen precipitates introduced by three-stage annealing were studied by the electron beam induced current (EBIC) method, deep-level transient spectroscopy (DLTS), and photoluminescence (PL). The presence of extended defects with concentration of ≤10⁹ cm^?3 is revealed by the EBIC method. The concentration of electrically active defects formed in silicon due to oxygen precipitation is estimated from the EBIC contrast and is compared to that obtained from the DLTS data. Comparing the spectra of samples with oxygen precipitates with those of plastically deformed crystals, we can assume that the DLTS and PL spectra of silicon with oxygen precipitates are mainly determined by dislocations.     

Thermal activation and deactivation of grown‐in defects limiting the lifetime of float‐zone silicon

By studying the minority carrier lifetime in recently manufactured commercially available n‐ and p‐type float‐zone (FZ) silicon from five leading suppliers, we observe a very large reduction in the bulk lifetime when FZ silicon is heat‐treated in the range 450–700 °C. Photoluminescence imaging of these samples at the wafer scale revealed concentric circular patterns, with higher recombination occurring in the centre, and far less around the periphery. Deep level transient spectroscopy measurements indicate the presence of recombination active defects, including a dominant center with an energy level at ～E_v + 0.5 eV. Upon annealing FZ silicon at temperatures >1000 °C in oxygen, the lifetime is completely recovered, whereby the defects vanish and do not reappear upon subsequent annealing at 500 °C. We conclude that the heat‐treatments at >1000 °C result in total annihilation of the recombination active defects. Without such high temperature treatments, the minority carrier lifetime in FZ silicon is unstable and will affect the development of high efficiency (>24%) solar cells and surface passivation studies.     

低温退火磷吸杂工艺对低少子寿命铸造多晶硅电性能的影响

本文针对低少子寿命铸造多晶硅片进行试验, 通过一种将多温度梯度磷扩散吸杂工艺与低温退火工艺结合的新型低温退火吸杂工艺, 去除低少子寿命多晶硅片中影响其电性能的Fe杂质及部分晶体缺陷, 提高低少子寿命多晶硅所生产的太阳电池各项电性能. 通过低温退火磷扩散吸杂工艺与其他磷扩散吸杂工艺的比较, 证明了低温退火吸杂工艺具有更好的磷吸杂和修复晶体缺陷的作用. IV-measurement发现经过低温退火工艺处理后的低少子寿命多晶硅, 制备的太阳电池光电转换效率比其他实验组高0.2%, 表明该工艺能有效地提高低少子寿命多晶硅太阳电池各项电性能参数及电池质量. 本研究结果表明新型低温退火磷吸杂工艺可将低少子寿命硅片应用于大规模太阳电池生产中, 提高铸造多晶硅材料在太阳能领域的利用率, 节约铸造多晶硅的生产成本. 关键词： 低温退火 磷吸杂 低少子寿命多晶硅 太阳电池     

Transformation of point defects in silicon dioxide during annealing

In our previous studies, we have demonstrated that annealing of silicon dioxide in the absence of oxygen leads to the formation of silicon clusters near the surface. The mechanism of the formation of silicon clusters by this technique has not been sufficiently investigated. However, it has been found that the rate of the formation of nanoclusters and their sizes depend on the concentration of point defects in the silicon dioxide and on the concentration of impurities, for example, hydroxyl groups. As a continuation of these studies, in the present work we have investigated changes in the concentration of point defects in silicon dioxide films during high-temperature annealing. A new method has been proposed for the evaluation of changes in the concentration of point defects in silicon dioxide films before and after annealing. A model of the transformation of point defects in silicon dioxide into silicon nanoclusters due to the high-temperature annealing has been developed.     

Instability of an elastically compressed silicon surface under etching

An unusual relief in the form of linear defects resembling quasicracks or grooves was observed on a compressionally stressed surface of a bent silicon surface subjected to chemical etching. The average distance between the forming defects was determined by the magnitude of the surface mechanical strain. The reason for this is assumed to be an Asaro-Tiller-Srolovitz instability in the compressed-surface-etching-agent system. A simple technique is proposed for producing considerable mechanical strains, up to 0.5%, in a silicon surface at room temperature. Fiz. Tverd. Tela (St. Petersburg) 41, 1416–1418 (August 1999)     

Confinement scaling laws for the conventional reversed-field pinch

Mechanical behavior of the Si(111)/Si(3)N4(0001) interface is studied using million atom molecular dynamics simulations. At a critical value of applied strain parallel to the interface, a crack forms on the silicon nitride surface and moves toward the interface. The crack does not propagate into the silicon substrate; instead, dislocations are emitted when the crack reaches the interface. The dislocation loop propagates in the (1; 1;1) plane of the silicon substrate with a speed of 500 (+/-100) m/s. Time evolution of the dislocation emission and nature of defects is studied.