Design of Narrow-Gap TiO2: A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity

To improve the photoelectrochemical activity of TiO2 for hydrogen production through water splitting, the band edges of TiO2 should be tailored to match with visible light absorption and the hydrogen or oxygen production levels. By analyzing the band structure of TiO2 and the chemical potentials of the dopants, we propose that the band edges of TiO2 can be modified by passivated codopants such as (Mo+C) to shift the valence band edge up significantly, while leaving the conduction band edge almost unchanged, thus satisfying the stringent requirements. The design principle for the band-edge modification should be applicable to other wide-band-gap semiconductors.

Origin and Enhancement of Hole-Induced Ferromagnetism in First-Row d(0) Semiconductors

The origin of ferromagnetism in d(0) semiconductors is studied using first-principles methods with ZnO as a prototype material. We show that the presence of spontaneous magnetization in nitrides and oxides with sufficient holes is an intrinsic property of these first-row d(0) semiconductors and can be attributed to the localized nature of the 2p states of O and N. We find that acceptor doping, especially doping at the anion site, can enhance the ferromagnetism with much smaller threshold hole concentrations. The quantum confinement effect also reduces the critical hole concentration to induce ferromagnetism in ZnO nanowires. The characteristic nonmonotonic spin couplings in these systems are explained in terms of the band coupling model.

Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation

The intrinsic large electronegativity of O 2p character of the valence-band maximum (VBM) of ZnO renders it extremely difficult to be doped p type. We show from density functional calculation that such VBM characteristic can be altered by compensated donor-acceptor pairs, thus improve the p-type dopability. By incorporating (Ti+C) or (Zr+C) into ZnO simultaneously, a fully occupied impurity band that has the C 2p character is created above the VBM of host ZnO. Subsequent doping by N in ZnO: (Ti+C) and ZnO: (Zr+C) lead to the acceptor ionization energies of 0.18 and 0.13 eV, respectively, which is about 200 meV lower than it is in pure ZnO.

广西贺县龙水金矿床的同位素地球化学研究及成因探讨

广西贺县龙水金矿位于湘桂稳定区，桂粤交界山脉的北段，博白-茶陵深断裂的西侧，区内广泛发育加里东期到燕山期的花岗岩，出露的基底地层主要为震旦系到寒武系。本文主要研究龙水金矿II号矿化带。该带位于寒武系水口群清溪亚群和大宁花岗闪长岩体的接触带附近，围岩为寒武系的碳质板岩，矿脉为硫化物石英脉，主要有黄铁矿、方铅矿、闪锌矿和石英等矿物。金矿化与硫化物密切相关。主要的金矿物为银金矿，少许自然金。确定金矿床的成矿年龄一直是个比较刺手的问题。本文选择矿脉中信为是成矿期的石英作为Rb-Sr等时年龄测定的对象，是基于其纯净和其中的原生气液包体基本可代表成矿热液的特征。结果表明其Rb-Sr等时年龄为120.5Ma，并认为此年龄代表了成矿年龄。有石英Rb-Sr等时线的~(87)Sr/~(86)Sr初始比为0.732089, 与矿脉中碳酸相加矿物的Sr同位素比值（约为0.7337-0.7402）一起，表明Sr应是来自地壳的富Rb盐矿物的Sr源区。另外，为了与围岩的蚀变年龄对比，测定了近矿围岩的Rb、Sr同位素组成，结果形成两条等时线，年龄分别为245.9 Ma和173.6 Ma，表明成矿以前至少发生了两次地质事件，导致了Sr同位素的均一化。这两次地质事件分别与华南的东吴运动及燕山运动第一幕相对应。矿石Pb同位素的~(206)Pb/~(204)Pb、 ~(207)Pb/~(204)Pb 和~(208)Pb/~(204)Pb 分别在18.4-18.9、15.6-16.1和38.4-39.6的范围内，并在~(207)Pb/~(204)Pb vs ~(206)Pb/~(204)Pb坐标图上呈现出斜率为1左右的线性排布。只有个别数据点要以得出依据Doe模式的模式年龄，约为200 Ma。在Zart,am Pb构造模式中，矿石Pb同位素数据大部分位于上地壳Pb线以上，呈现出富放射性成因Pb的特征。为了解释异常Pb的成因，本文进行了定量计算。结果表明矿石Pb为古老的存留地壳Pb与少地幔源Pb的混合，即矿石Pb同位素经历了这样的演化过程：在39-29.8亿年间由地幔分异出的地壳 Pb，未参与壳幔循环作用，一直到燕山期，与少量幔源Pb混合，并加入成矿。混合μ值为9.85-10.22。矿石的地质情况及矿石Pb同位素的Δα-Δβ-Δγ示踪结果均支持这一结论。本文初次研究了脉石英中的U、Pb同位素组成。脉石英中Ｕ含量很低。Pb同位素组成基本可以划分为两组，一组为与方铅矿数据近似的普通Pb组成，另一组则较富放射性成因Pb，并向围岩的Pb同位素组成漂移，可能是随着热液的演化和大气降水的加入，受围岩Pb的影响所致。矿脉中硫化物样品的S同位素比值（加权平均为0.16‰）和碳酸盐矿物样品的C同位素比值（在-0.1～-4.1‰的范围内），表明其应为内生来源。根据脉石英的气液包体均一温度（180-250 ），计算与脉石英存在0同位素平衡的热液的同位素的同位素组成，结果为1.2～-4.8‰，表明有大气降水的参与。石英气液包体水溶液为弱碱性，其成分分析表明其中K_2O/Na_2和CaO/MgO（分别根据K~+/Na~+和Ca~(2+)/Mg~(2+)的换算）与围岩相差很大。另外，矿石中微量元素主要为Au、A2g、Cu、Pb、Zn、Co、Ni、Mo、Bi、Ga、As、Sb、和Hg，而围岩中微量元素则主要为Cu、Ni、Mn、V、Zr、Ti、Cr和Ba。因此，热液中成矿元素主要不是来自围岩。黄铁矿的Co/Ni、S/Se/的比值可以指示热液化的来源。龙水金矿矿脉中黄铁矿的Co/Ni > 1，S/Se < 15000，均在与岩浆作用有关的热液范围内。因此，热液活动应主要与岩浆岩有关。矿石、围岩和花岗闪长岩的稀土配分模式相似，均呈现向右倾斜的V字型，并且类似于太古代后沉积岩。结合Pb、Sr同位素的研究，推测花岗闪长岩的源岩主要为古老的地壳物质。概括起来，龙水金矿床为约120.5 Ma形成的中低温热液矿床；热液中成矿物质主要来自花岗闪长岩。由于围岩与矿床紧密的空间联系及围岩中的高Au含量，围岩可能提供了一部分Au及其他成矿物质。

Yield drag in a two-dimensional foam flow around a circular obstacle: Effect of liquid fraction

Raufaste, C., Dollet, B., Cox, S., Jiang, Y. and Graner, F. (2007). Yield drag in a two-dimensional foam flow around a circular obstacle: Effect of liquid fraction. European Physical Journal E, 23 (2), 217?228 Sponsorship: Y.J. is supported by US DOE under contract No. DE-AC52-06NA25396. S.C. is supported by EPSRC (EP/D071127/1)

Beam-target double-spin asymmetry A{LT} in charged pion production from deep inelastic scattering on a transversely polarized {3}He target at 1.4

We report the first measurement of the double-spin asymmetry A{LT} for charged pion electroproduction in semi-inclusive deep-inelastic electron scattering on a transversely polarized {3}He target. The kinematics focused on the valence quark region, 0.16

Energy efficiency policies: A retrospective examination

We review literature on several types of energy efficiency policies: appliance standards, financial incentive programs, information and voluntary programs, and management of government energy use. For each, we provide a brief synopsis of the relevant programs, along with available existing estimates of energy savings, costs, and cost-effectiveness at a national level. The literature examining these estimates points to potential issues in determining the energy savings and costs, but recent evidence suggests that techniques for measuring both have improved. Taken together, the literature identifies up to four quads of energy savings annually from these programs - at least half of which is attributable to appliance standards and utility-based demand-side management, with possible additional energy savings from the U.S. Department of Energy's (DOE's) ENERGY STAR, Climate Challenge, and Section 1605b voluntary programs to reduce carbon dioxide (CO 2) emissions. Related reductions in CO 2 and criteria air pollutants may contribute an additional 10% to the value of energy savings above the price of energy itself. Copyright © 2006 by Annual Reviews. All rights reserved.

Thermal, mechanical and optical modelling of VCSEL packaging

Hybrid OECB (Opto-Electrical Circuit Boards) are expected to make a significant impact in the telecomm switches arena within the next five years, creating optical backplanes with high speed point-to-point optical interconnects. OECB's incorporate short range optical interconnects, and are based on VCSEL (Vertical Cavity Surface Emitting Diode) and PD (Photo Diode) pairs, connected to each other via embedded waveguides in the OECB. The VCSEL device is flip-chip assembled onto an organic substrate with embedded optical waveguides. The performance of the VCSEL device is governed by the thermal, mechanical and optical characteristics of this assembly. During operation, the VCSEL device will heat up and the thermal change together with the CTE mismatch in the materials, will result in potential misalignment between the VCSEL apertures and the waveguide openings in the substrate. Any degree of misalignment will affect the optical performance of the package. This paper will present results from a highly coupled modelling analysis involving thermal, mechanical and optical models. The paper will also present results from an optimisation analysis based on Design of Experiments (DOE).

Polymer waveguide and VCSEL array multi-physics modelling for OECB based optical backplanes [opto-electrical circuit boards]

The deployment of OECBs (opto-electrical circuit boards) is expected to make a significant impact in the telecomm switches arena within the next five years. This will create optical backplanes with high speed point-to-point optical interconnects. The crucial aspect in the manufacturing process of the optical backplane is the successful coupling between VCSEL (vertical cavity surface emitting laser) device and embedded waveguide in the OECB. The results from a thermo-mechanical analysis are being used in a purely optical model, which solves optical energy and attenuation from the VCSEL aperture into, and then through, the waveguide. Results from the modelling are being investigated using DOE analysis to identify packaging parameters that minimise misalignment. This is achieved via a specialist optimisation software package. Results from the thermomechanical and optical models are discussed as are experimental results from the DOE.

VCSEL to waveguide coupling for optical backplanes

Hybrid OECB (Opto-Electrical Circuit Boards) are expected to make a significant impact in the telecomm switches arena within the next five years, creating optical backplanes with high speed point-to-point optical interconnects. The critical aspect in the manufacture of the optical backplane is the successful coupling between VCSEL (Vertical Cavity Surface Emitting Laser) device and embedded waveguide in the OECB. Optical performance will be affected by CTE mismatch in the material properties, and manufacturing tolerances. This paper will discuss results from a multidisciplinary research project involving both experimentation and modelling. Key process parameters are being investigated using Design of Experiments and Finite Element Modelling. Simulations have been undertaken that predict the temperature in the VCSEL during normal operation, and the subsequent misalignment that this imposes. The results from the thermomechanical analysis are being used with optimisation software and the experimental DOE (Design of Experiments) to identify packaging parameters that minimise misalignment. These results are also imported into an optical model which solves optical energy and attenuation from the VCSEL aperture into, and then through, the waveguide. Results from the thermomechanical and optical models will be discussed as will the experimental results from the DOE.

Reliability based design optimisation for system-in-package

This paper discusses a reliability based optimisation modelling approach demonstrated for the design of a SiP structure integrated by stacking dies one upon the other. In this investigation the focus is on the strategy for handling the uncertainties in the package design inputs and their implementation into the design optimisation modelling framework. The analysis of fhermo-mechanical behaviour of the package is utilised to predict the fatigue life-time of the lead-free board level solder interconnects and warpage of the package under thermal cycling. The SiP characterisation is obtained through the exploitation of Reduced Order Models (ROM) constructed using high fidelity analysis and Design of Experiments (DoE) methods. The design task is to identify the optimal SiP design specification by varying several package input parameters so that a specified target reliability of the solder joints is achieved and in the same time design requirements and package performance criteria are met

Influence of megasonic agitation on the electrodeposition of high aspect ratio blind vias

This paper presents preliminary studies in electroplating using megasonic agitation to avoid the formation of voids within high aspect ratio microvias that are used for the redistribution of interconnects in high density interconnection technology in printed circuit boards. Through this technique, uniform deposition of metal on the side walls of the vias is possible. High frequency acoustic streaming at megasonic frequencies enables the decrease of the Nernst diffusion layer down to the sub-micron range, allowing thereby conformal electrodeposition in deep grooves. This effect enables the normally convection free liquid near the surface to be agitated. Higher throughput and better control of the material properties of the deposits can be achieved for the manufacturing of embedded interconnections and metal-based MEMS. For optimal filling performance of the microvias, a full design of experiments (DOE) and a multi-physics numerical simulation have been conducted to analyse the influence of megasonic agitation on the plating quality of the microvias. Megasonic based deposition has been found to increase the deposition rate as well as improving the quality of the metal deposits.

Uncertainty analysis to minimise risk in designing micro-electronics manufacturing processes

A design methodology based on numerical modelling, integrated with optimisation techniques and statistical methods, to aid the process control of micro and nano-electronics based manufacturing processes is presented in this paper. The design methodology is demonstrated for a micro-machining process called Focused Ion Beam (FIB). This process has been modelled to help understand how a pre-defined geometry of micro- and nano- structures can be achieved using this technology. The process performance is characterised on the basis of developed Reduced Order Models (ROM) and are generated using results from a mathematical model of the Focused Ion Beam and Design of Experiment (DoE) methods. Two ion beam sources, Argon and Gallium ions, have been used to compare and quantify the process variable uncertainties that can be observed during the milling process. The evaluations of the process performance takes into account the uncertainties and variations of the process variables and are used to identify their impact on the reliability and quality of the fabricated structure. An optimisation based design task is to identify the optimal process conditions, by varying the process variables, so that certain quality objectives and requirements are achieved and imposed constraints are satisfied. The software tools used and developed to demonstrate the design methodology are also presented.

Optimisation methodology for risk mitigation in advanced micro-system electronics manufacturing

This paper presents a design methodology based on numerical modelling, integrated with optimisation techniques and statistical methods, to aid the development of new advanced technologies in the area of micro and nano systems. The design methodology is demonstrated for a micro-machining process called Focused Ion Beam (FIB). This process has been modelled to provide knowledge of how a pre-defined geometry can be achieved through this direct milling. The geometry characterisation is obtained using a Reduced Order Models (ROM), generated from the results of a mathematical model of the Focused Ion Beam, and Design of Experiment (DoE) methods. In this work, the focus is on the design flow methodology which includes an approach on how to include process parameter uncertainties into the process optimisation modelling framework. A discussion on the impact of the process parameters, and their variations, on the quality and performance of the fabricated structure is also presented. The design task is to identify the optimal process conditions, by altering the process parameters, so that certain reliability and confidence of the application is achieved and the imposed constraints are satisfied. The software tools used and developed to demonstrate the design methodology are also presented.

Evacuation modelling analysis within the operational research context: a combined approach for improving enclosure designs

Evacuation models have been playing an important function in the transition process from prescriptive fire safety codes to performance-based ones over the last three decades. In fact, such models became also useful tools in different tasks within fire safety engineering field, such as fire risks assessment and fire investigation. However, there are some difficulties in this process when using these models. For instance, during the evacuation modelling analysis, a common problem faced by fire safety engineers concerns the number of simulations which needs to be performed. In other terms, which fire designs (i.e., scenarios) should be investigated using the evacuation models? This type of question becomes more complex when specific issues such as the optimal positioning of exits within an arbitrarily structure needs to be addressed. Therefore, this paper presents a methodology which combines the use of evacuation models with numerical techniques used in the operational research field, such as Design of Experiments (DoE), Response Surface Models (RSM) and the numerical optimisation techniques. The methodology here presented is restricted to evacuation modelling analysis, nevertheless this same concept can be extended to fire modelling analysis.