Understanding nitrogen-induced effects on the performance of ultra low-k dielectric systems through ab initio simulations

Large scale ab initio molecular dynamics simulations were performed to investigate how Cu/ultra low-k systems are improved when N is incorporated into the pore-sealing layers. It was found that the high affinity of N to Ta and H gives rise to new phases that prevent H atoms from penetrating the Ta diffusion barrier layer. Consequently, the Ta layer forms organized structures with good barrier performance and electrical conductivity. Furthermore, a continuous ductile film is formed to seal the highly porous polymer dielectrics. Interfacial adhesion between the pore-sealing layer and the dielectrics is also enhanced by inter-diffusion.     

The effective thermal conductivity of porous media based on statistical self-similarity

A fractal model is presented based on the thermal-electrical analogy technique and statistical self-similarity of fractal saturated porous media. A dimensionless effective thermal conductivity of saturated fractal porous media is studied by the relationship between the dimensionless effective thermal conductivity and the geometrical parameters of porous media with no empirical constant. Through this study, it is shown that the dimensionless effective thermal conductivity decreases with the increase of porosity (?) and pore area fractal dimension (Df) when ks/kg>1. The opposite trends is observed when ks/kg<1. In addition, the dimensionless effective thermal conductivity decreases with increasing tortuous fractal dimension (Dt). The model predictions are compared with existing experimental data and the results show that they are in good agreement with existing experimental data.     

Thermal conductivity of nanofluids and size distribution of nanoparticles by Monte Carlo simulations

Nanofluids, a class of solid–liquid suspensions, have received an increasing attention and studied intensively because of their anomalously high thermal conductivites at low nanoparticle concentration. Based on the fractal character of nanoparticles in nanofluids, the probability model for nanoparticle’s sizes and the effective thermal conductivity model are derived, in which the effect of the microconvection due to the Brownian motion of nanoparticles in the fluids is taken into account. The proposed model is expressed as a function of the thermal conductivities of the base fluid and the nanoparticles, the volume fraction, fractal dimension for particles, the size of nanoparticles, and the temperature, as well as random number. This model has the characters of both analytical and numerical solutions. The Monte Carlo simulations combined with the fractal geometry theory are performed. The predictions by the present Monte Carlo simulations are shown in good accord with the existing experimental data.     

Numerical study on surface acoustic wave method for determining Young's modulus of low-k films involved in multi-layered structures

The surface acoustic waves (SAWs) technique is becoming an attractive tool for accurately and nondestructively characterizing the mechanical property of the brittle low dielectric constant (low-k) thin film. The theoretical equations for describing SAWs propagating on the multi-layered structure are derived in this study. The dispersion features of SAWs propagating on different structures of low-k/SiO₂/Si substrate, SiO₂/low-k/Si substrate, low-k/Si substrate, and low-k/Cu/Si substrate are investigated to instruct an accurate and facile fitting process for determining Young's modulus of low-k films. The dependence of dispersion relation on the film thickness, elastic modulus of low-k materials as well as frequency are provided and discussed in detail. The study shows an obvious influence of layered structure on the dispersion relation of SAWs. For a fixed structure, the dispersion curvature increases with the decrease of Young's modulus of low-k films.     

随机多孔介质的蒙特卡罗重构与渗流特性模拟

根据多孔介质微观结构的分形尺度标度特征,采用蒙特卡罗方法分别重构随机多孔介质的微观颗粒和孔隙结构,并基于分形毛管束模型研究多尺度多孔介质的气体渗流特性,建立多孔介质微观结构和宏观渗流特性的定量关系。结果表明：分形蒙特卡罗重构的多孔介质微细结构接近真实介质结构,气体渗流特性的计算结果与格子玻尔兹曼模拟数据较为吻合; 多孔介质气体渗透率随着克努森数的增加而增大,孔隙分形维数对于气体渗流的微尺度效应具有显著影响,而迂曲度分形维数对于表观渗透率和固有渗透率的比值影响可以忽略。提出的分形蒙特卡罗方法具有收敛速度快且计算误差与维数无关的优点,有利于深入理解多尺度多孔介质的渗流机理。     

Adsorption of interacting monomers on spanning clusters of polyatomic species

The adsorption-desorption process occurring on heterogeneous surfaces is studied by considering a special case where a fractal is used as adsorbent. The fractal surface is the spanning cluster corresponding to the random deposition of objects that occupy more than one site (k-mers) on a square lattice. Such a surface is characterized according to the deposited k-mer. Then, the adsorption of repulsively interacting particles adsorbed on the fractal surface is studied by using Monte Carlo simulations. Different thermodynamic quantities (adsorption isotherms, coverage susceptibility, etc.) are calculated and explained in terms of the characteristics of the substrate. A scheme to characterize the structure of the substrate by just considering the adsorption isotherm is presented and discussed.     

Melting mechanism of monolayers adsorbed in cylindrical pores: An influence of the pore wall roughness

We have analyzed the mechanism of melting of layers adsorbed in cylindrical pores of porous materials. The goal was to understand the melting mechanism of simple fluids adsorbed in pores with heterogeneous wall surface. The studied system was a monolayer of methane molecules adsorbed in MCM-41 pore of diameter d = 4 nm. Both experimental (neutron scattering) and simulation (Monte Carlo) results proved extremely strong influence of the wall roughness on the melting mechanism. The most striking difference between melting on smooth and rough surfaces was in the temperatures of the transition. The transformation between solid-like and liquid-like monolayer phases adsorbed on a rough surface was observed in a very large temperature range and the solid like properties were observed even above the bulk methane melting temperature.     

Effect of stacked dielectric with high dielectric constant and surface modification on current enhancement in pentacene thin-film transistors

The effect of a stacked dielectric has been studied on pentacene thin-film transistors (TFTs) with respect to the current enhancement, the crystalline polymorph, and the structural change of the film. Here we show that the performance improvement of the device is successfully achieved by the dielectric effects of the high dielectric constant and the surface modification in hybrid dielectric configuration. The systematic analysis on the device feature governed by the interfacial property was carried out for a hybrid structured insulator system using SiO₂ and cross-linked (C-L) polyvinyl alcohol (PVA), including the surface modified layer of dilute polymethyl methacrylate (PMMA). Through thickness combinations of bilayer dielectrics with low-k SiO₂ and high-k PVA, the device also exhibits noticeable enhancement of the current drivability up to the current level of 94 μA at a practical gate bias of ?30 V. Moreover, we present the effect of a surface-modified layer with dilute PMMA. After the formation of ultra-thin PMMA layer in a bilayer insulator, the organic dielectric shows an effectively changed surface property into hydrophobicity even on a strong hydroxyl-rich dielectric surface, resulting in the distinct increase of structural order in the film due to the reduction of surface free energy.     

Simulation on dielectric susceptibility and domain evolution of relaxor ferroelectrics

Dielectric susceptibility and domain evolution of the relaxor ferroelectrics have been simulated using the Monte Carlo method upon the Potts-Ising model. The grain size effect and the applied ac field frequency effect on the dielectric susceptibility were theoretically investigated. We found that the dielectric susceptibility increases and the T_m (the temperature at which the dielectric susceptibility reaches the maximum) shifts to lower temperature with increasing average grain size or decreasing frequency. In addition, we obtained the value of the relaxation parameter γ estimated from the linear fit of the modified Curie-Weiss law; its changing trend with increasing average grain size or increasing frequency was well consistent with the experimental observation. From the results of the domain pattern evolution process, we observed the differences between relaxor ferroelectrics and normal ferroelectrics subjected to an applied ac field.     

Adsorption in cylindrical pores: Mixed lattice-site/off-site Monte Carlo simulations in pores with heterogeneous wall structure

We present results of grand canonical Monte Carlo simulations of adsorption in cylindrical pores with rough surface modeled by lattice-site approach. Each site is characterized by two parameters: structural and energetic, which locally modify the structure and energy properties of the surface. There are three types of sites, randomly distributed over the wall: attractive, neutral and repulsive with respect to the smooth pore model. The results presented here show how this model affects the mechanism of adsorption and how it changes the forms of adsorption isotherm. We compare our numerical results with the experimental data of adsorption of a simple fluid (CH₄, T = 77 K) in cylindrical silica pore of diameter d = 4 nm (MCM-41 material).     

A Fractal Model for Effective Thermal Conductivity of Isotropic Porous Silica Low-k Materials

We establish a new model based on fractal theory and cubic spline interpolation to study the effective thermal conductivity of isotropic porous silica low-k materials. A 3D fractal model is introduced to describe the structure of the silica xerogel and silica hybrid materials （such as methylsilsesquioxane, MSQ）. Combined with fractal structure, a more suitable medium approximation is developed to study the isotropic porous silica xerogel and MSQ materials. Cubic spline interpolation for fitting discrete predictions from the fractal model is used to obtain the continuous function of the effective thermal conductivity versus porosity. Compared with other common models, the effective thermal conductivity predicted by our model presents better agreement with the experimental data for all porosity. These results indicate that the proposed model is valid.     

Further observations on the polarized absorption spectrum of benzene crystals at 2000 Å

The structure of a hard sphere fluid confined by model slit and cylindrical pores is investigated. Results from grand canonical Monte Carlo (GCMC) simulations and from the hypernetted chain/mean spherical approximation (HNC/MSA) equation are reported. GCMC results are compared with those from the HNC/MSA equation, and agreement is good. The effect of confinement on liquids at the same chemical potentials is that the absorption of the hard sphere fluid into the pores decreases with increasing confinement, i.e., when going from planar to cylindrical geometry or by narrowing the pores. The adsorption on the pore walls has, in general, the opposite behaviour. For high bulk concentrations and certain values of cylindrical pore diameter the concentration profile is higher at the centre of the pore than next to the pore wall. A very strong, but continuous, transition occurs in the concentration profile, as a function of the cylinder's diameter. These results could be of some interest in catalysis studies.     

裂缝-孔隙型双重介质油藏渗吸机理的分形分析

低渗透油藏常常伴随裂缝发育,形成裂缝-基质双重介质.自发渗吸是低渗裂缝性水驱油藏的重要采油机理,有顺向和逆向两种渗吸方式.基于基质孔隙结构的分形特征,引入分形几何对裂缝性双重介质渗吸机理的判据进行了改进,建立了渗吸机理的分形判据模型,并进一步推导了结构常数的解析表达式.结果表明,渗吸机理的判别参数是基质孔隙度、高度、孔隙分形维数、流动迂曲度、最大孔隙直径、界面张力、油水密度差以及接触角的函数.改进后的判据模型与现有结果一致.最后绘制了判别渗吸机理的图版,为利用表面活性剂提高低渗透油藏采收率提供理论依据.     

高k栅介质对肖特基源漏超薄体SOI MOSFET性能的影响

研究了高k栅介质对肖特基源漏超薄体SOI MOSFET性能的影响.随着栅介质介电常数增大,肖特基源漏(SBSD) SOI MOSFET的开态电流减小,这表明边缘感应势垒降低效应(FIBL)并不是对势垒产生影响的主要机理.源端附近边缘感应势垒屏蔽效应(FIBS)是SBSD SOI MOSFET开态电流减小的主要原因.同时还发现,源漏与栅是否对准,高k栅介质对器件性能的影响也不相同.如果源漏与栅交叠,高k栅介质与硅衬底之间加入过渡层可以有效地抑制FIBS效应.如果源漏偏离栅,采用高k侧墙并结合堆叠栅结构,可以提高驱动电流.分析结果表明,来自栅极的电力线在介电常数不同的材料界面发生两次折射.根据结构参数的不同可以调节电力线的疏密,从而达到改变势垒高度,调节驱动电流的目的. 关键词： k栅介质')" href="#">高k栅介质 肖特基源漏(SBSD) 边缘感应势垒屏蔽(FIBS) 绝缘衬底上的硅(SOI)     

Preparation and characterisation of crystalline tris(acetylacetonato)Fe(III) films grown on p-Si substrate for dielectric applications

Thin tris(acetylacetonato)iron(III) films were prepared by sublimation in vacuum on glass and p-Si substrates. Then comprehensive studies of X-ray fluorescence (XRF), X-ray diffraction (XRD), optical absorption spectroscopy, AC-conductivity, and dielectric permittivity as a function of frequency and temperature have been performed. The prepared films show a polycrystalline of orthorhombic structure. The optical absorption spectrum of the film was identical with that of the bulk powder layer. For electrical measurements of the complex as insulator, sample in form of metal-insulator-semiconductor (MIS) structure was prepared and characterised by the measurement of the capacitance and AC-conductance as a function of gate voltage. From those measurements, the state density D_it at insulator/semiconductor interface and the density of the fixed charges in the complex film were determined. It was found that D_it was of order 10¹⁰ eV⁻¹/cm² and the surface charge density in the insulator film was of order 10¹⁰ cm⁻². The frequency dependence of the electrical conductivity and dielectric properties of MIS structures were studied at room temperature. It was observed that the experimental data follow the correlated barrier-hopping (CBH) model, from which the fundamental absorption edge, the cut off hopping distance, and other parameters of the model were determined. It was found that the capacitance of the complex increases as temperature increases. Generally, the present study shows that the tris(acetylacetonato)iron(III) films grown on p-Si is a promising candidate for low-k dielectric applications, it displays low-k value around 2.0.     

分形多孔介质中的热传导

本文将多孔介质视为由骨架和空隙组成的二元混合介质,研究了多孔介质中的热传导过程,发现分形结构中的导热规律与孔隙的分布有关,存在着与实体导热完全不同的特征。计算表明,分形介质中的导热过程除了与基质(骨架)的分形维数有关外,还与基质率以及反映介质中热量传递动态过程有关。     

Dynamic hysteresis of magnetic aggregates with non-integer dimension

We investigate the dynamic hysteresis of nanoscale magnetic aggregates by employing Monte Carlo simulation, based on Ising model in non-integer dimensional space. The diffusion-limited aggregation (DLA) model with adjustable sticking probability is used to generate magnetic aggregates with different fractal dimension D. It is revealed that the exponential scaling law A(H₀, ω)∼H₀^α·ω^β, where A is the hysteresis area, H₀ and ω the amplitude and frequency of external magnetic field, applies to both the low-ω and high-ω regimes, while exponents α and β decrease with increasing D in the low-ω regime and keep invariant in the high-ω regime. A mean-field approach is developed to explain the simulated results.     

Characterization of PSD of activated carbons by using slit and triangular pore geometries

A mixed geometry model for activated carbons, representing the porous space as a collection of an undetermined proportion of slit and triangular pores, is developed, evaluated theoretically and applied to the characterization of a controlled series of samples of activated carbon obtained from the same precursor material. A method is proposed for the determination of the Pore Size Distribution (PSD) for such a mixed geometry model, leading to the unique determination of the proportion of pores of the two geometries fitting adsorption data. By using the Grand Canonical Monte Carlo (GCMC) simulation method in the continuum space, families of N2 adsorption isotherms are generated both for slit and triangular geometry corresponding to different pore sizes. The problem of the uniqueness in the determination of the PSD by fitting an adsorption isotherm using the mixed geometry model is then discussed and the effects of the addition of triangular pores on the PSD are analyzed by performing a test where the adsorption isotherm corresponding to the known PSD is generated and used as the “experimental” isotherm. It is found that a pure slit geometry model would widen the PSD and shift it to smaller sizes, whereas a pure triangular geometry model would produce the opposite effect. The slit and triangular geometry families of isotherms are finally used to the fit experimental N₂ adsorption data corresponding to a family of activated carbons obtained from coconut shells through a one-step chemical activation process with phosphoric acid in air, allowing for the determination of the micropore volume, the proportion of slit and triangular pores and the PSD corresponding to the mixed geometry. The same experimental data were fit using both the conventional slit pore model and the mixed geometry model. From the analysis of the effect of different preparation procedures on the resulting PSDs, it is concluded that the proposed mixed geometry model may probably better capture the morphology and energetics of activated carbons prepared by chemical activation under mild temperatures.     

Investigations of structural, dielectric and ferroelectric behavior of europium substituted SrBi2Ta2O9 ferroelectric ceramics

Europium substituted samples of the compositions Sr_1−xEu_xBi₂Ta₂O₉ (x=0.0,0.025,0.050,0.10 and 0.20) were synthesized by solid state reaction method and studied for their structural, dielectric and ferroelectric properties. The X-ray diffractograms confirmed the formation of single phase layered perovskite structure in all the samples. The temperature variation of dielectric constant shows that the Curie temperature (T_c) decreases on increasing concentration of europium. The dielectric loss reduces significantly with europium addition. The P-E studies of the Eu-substituted SBT ceramics show that the remanent polarization increases with increasing concentration of europium.     

Surface fractal analysis of pore structure of high-volume fly-ash cement pastes

The surface fractal dimensions of high-volume fly-ash cement pastes are evaluated for their hardening processes on the basis of mercury intrusion porosimetry (MIP) data. Two surface fractal models are retained: Neimark's model with cylindrical pore hypothesis and Zhang's model without pore geometry assumption. From both models, the logarithm plots exhibit the scale-dependent fractal properties and three distinct fractal regions (I, II, III) are identified for the pore structures. For regions I and III, corresponding to the large (capillary) and small (C-S-H inter-granular) pore ranges respectively, the pore structure shows strong fractal property and the fractal dimensions are evaluated as 2.592-2.965 by Neimark's model and 2.487-2.695 by Zhang's model. The fractal dimension of region I increases with w/b ratio and hardening age but decreases with fly-ash content by its physical filling effect; the fractal dimension of region III does not evolve much with these factors. The region II of pore size range, corresponding to small capillary pores, turns out to be a transition region and show no clear fractal properties. The range of this region is much influenced by fly-ash content in the pastes. Finally, the correlation between the obtained fractal dimensions and pore structure evolution is discussed in depth.