Ca_2P_xSi_(1-x)能带结构及光学性质的第一性原理计算

采用基于第一性原理的贋势平面波方法,对不同P掺杂浓度正交相Ca2Si的几何结构、能带结构、态密度和光学性质进行计算,比较不同浓度P掺杂的几何结构、电子结构和光学性质。对不同P含量下Ca2PxSi1-x的几何结构比较研究得出:随着P浓度增加Ca2PxSi1-x的晶格常数a、c减小,b增加,体积减小;掺杂浓度对电子结构的影响主要体现在P掺杂Ca2Si使得费米面向导带偏移,且随着掺杂浓度的增加而更深入地嵌入导带中,费米面附近由Ca-d Si-p及P-p电子构成的导带和价带均向低能方向移动,带隙随着掺杂浓度的增大而增大;掺杂浓度对光学性质同样有较大的影响,Ca2PxSi1-x的静态介电函数、折射率随着P掺杂浓度的增加而增加,而反射谱随着P掺杂浓度的增加而减小。适当的P掺杂能够提高Ca2Si对光的吸收系数和折射率,降低光的反射,提高了Ca2Si的光电转换效率。     

Sb掺杂ZnO电子结构和光学性质

为了研究ZnO掺Sb后电子结构和光学性质的变化,采用基于密度泛函理论对纯净ZnO和Sb掺杂ZnO两种结构进行第一性原理的计算。计算结果表明：随着Sb的掺入,体系的晶格常数变大,键长增加,体积变大,系统总能增大。能带中价带和导带数目明显变密,费米能级进入导带,体系逐渐呈金属性,带隙明显展宽。在光学性质方面,主吸收峰的左边出现了新的吸收峰,是由导带上的Zn-4s和Sb-5p轨道杂化电子跃迁所致;同时介电函数虚部波峰发生一定程度的升高,实部静态介电常数也明显增大。     

Co掺杂的ZnO单晶薄膜的分子束外延及其室温铁磁性

研究了Co掺杂的ZnO单晶薄膜的分子束外延、结构、光学和磁学性质.利用分子束外延技术,在蓝宝石(0001)衬底上外延得到Co掺杂的Zn1-xCoxO(0≤x≤0.12)单晶薄膜.光透射谱和原位的X光电子能谱显示Co离子代替了ZnO晶格中部分Zn的位置.Zn1-xCoxO单晶薄膜具有内禀的铁磁性,并且居里温度高于室温.样品的铁磁性随着Co掺杂量x(x≤0.12)的增加而单调增大.     

Co掺杂的ZnO单晶薄膜的分子束外延及其室温铁磁性

研究了Co掺杂的ZnO单晶薄膜的分子束外延、结构、光学和磁学性质.利用分子束外延技术,在蓝宝石(0001)衬底上外延得到Co掺杂的Zn1-xCoxO(0≤x≤0.12)单晶薄膜.光透射谱和原位的X光电子能谱显示Co离子代替了ZnO晶格中部分Zn的位置.Zn1-xCoxO单晶薄膜具有内禀的铁磁性,并且居里温度高于室温.样品的铁磁性随着Co掺杂量x(x≤0.12)的增加而单调增大.     

单Mo和Mo/S共掺杂锐钛矿相TiO_2的电子结构计算

利用基于密度泛函理论的第一性原理计算了Mo单掺杂和Mo/S共掺杂锐钛矿相TiO2的能带结构、电子分态密度、电子密度和吸收光谱。结果表明,Mo单掺杂在锐钛矿相TiO2导带底下方引入了两条主要由Mo 4d轨道组成的掺杂能级,而Mo/S共掺杂在TiO2的禁带之内共引入了四条掺杂能级,位于价带顶上方的两条主要由S 3p轨道组成,而位于导带底下方的两条掺杂能级则主要由Mo 4d和S 3p轨道杂化形成。Mo单掺杂和Mo/S共掺杂分别使TiO2的禁带宽度增大0.36 eV和0.43 eV,从而出现吸收带边的蓝移。电子密度图表明,Mo单掺杂对TiO2的晶格影响较小,但Mo/S共掺杂则使TiO2的晶格畸变程度加大。     

不同浓度Ti掺杂Ca2Si电子结构及光学性质的研究

采用第一性原理方法计算不同Ti含量Ca_2Si的几何结构、能带结构、电子态密度及光学性质。几何结构和电子结构的计算结果表明,Ti掺杂使Ca_2Si的晶格常数a增大,b、c减小,晶胞体积减小。Ca_(2-x)Ti_xSi的带隙变宽,其中掺杂浓度为4.2%时带隙最大为0.55 eV,费米面进入导带,导电类型为n型。Ti的掺入削弱了Ca的3d态电子贡献,费米能级附近电子态密度仍主要由Ca-3d态电子贡献。光学性质的计算结果表明,Ti掺入后介电函数虚部、吸收系数向低能端偏移,光学跃迁强度减弱,反射率在E=0 eV处增大。     

As、Ga掺杂对Mn4Si7电子结构和光学特性的影响

采用基于密度泛函理论的平面波超软赝势方法研究了四方本征Mn4 Si7、As掺杂及Ga掺杂(同一周期不同主族进行n、p型掺杂)Mn4 Si7模型的电子结构以及光学性质.通过对其能带、态密度及光学性质的分析可以发现,As、Ga掺入后引入了杂质能带,能带曲线向低能级方向移动,导致禁带宽度减小,杂质的引入使得其介电常数、吸收率...     

氮掺杂浓度对氮掺杂PbTiO3电子结构和光学性能的影响

用第一性原理计算研究了不同N掺杂浓度的P型N掺杂PbTiO3的电荷密度差分、能带结构、态密度和光学性质。用N原子取代PbTiO3中的O原子后,PbTiO3的价带向高能级发生移动,费米能级进入价带顶部。随着N掺杂浓度的增加,能带带隙值变窄,结构稳定性变差。掺杂浓度2.5 at%时,N掺杂PbTiO3显示最好的P型导电性和最强的可见光吸收。N掺杂PbTiO3在半导体光电器件和光催化领域具有重要的应用价值。     

(111)应变对立方相Ca_2P_(0.25)Si_(0.75)能带结构及光学性质的影响

采用第一性原理贋势平面波方法对(111)应变下立方相Ca2P0.25Si0.75的能带结构及光学性质进行模拟计算,全面分析了应变对其能带结构、光学性质的影响。计算结果表明:在-8%~0%压应变范围内,随着应变的逐渐增大导带向低能方向移动,价带向高能方向移动,带隙逐渐减小,但始终为直接带隙;在0%~2%张应变范围内,随着应变的增加,带隙逐渐增大,应变为2%时直接带隙达到最大Eg=0.60441 eV;当张应变为4%时,Ca2P0.25Si0.75变为间接带隙半导体。Ca2P0.25Si0.75的介电常数和折射率随着张应变的增加而增加;施加-2%~0%压应变时,介电常数和折射率逐渐减小,到达-2%时达到最小值,此后随着压应变的增加介电常数和折射率逐渐增大。施加压应变时吸收谱和反射谱随着应变的增大而减小,施加张应变时吸收谱和反射谱随着应变的增大而增大。应变可以改变立方相Ca2P0.25Si0.75的电子结构和光学常数,是调节其光电传输性能的有效手段。     

(111)应变对立方相Ca2P0.25Si0.750.75能带结构及光学性质的影响

采用第一性原理贋势平面波方法对(111)应变下立方相Ca2P0.25Si0.75的能带结构及光学性质进行模拟计算,全面分析了应变对其能带结构、光学性质的影响。计算结果表明：在-8%~0%压应变范围内,随着应变的逐渐增大导带向低能方向移动,价带向高能方向移动,带隙逐渐减小,但始终为直接带隙;在0%~2%张应变范围内,随着应变的增加,带隙逐渐增大,应变为2%时直接带隙达到最大Eg=0.60441eV;当张应变为4%时,Ca2P0.25Si0.75变为间接带隙半导体。Ca2P0.25Si0.75的介电常数和折射率随着张应变的增加而增加;施加-2%~0%压应变时,介电常数和折射率逐渐减小,到达-2%时达到最小值,此后随着压应变的增加介电常数和折射率逐渐增大。施加压应变时吸收谱和反射谱随着应变的增大而减小,施加张应变时吸收谱和反射谱随着应变的增大而增大。应变可以改变立方相Ca2P0.25Si0.75的电子结构和光学常数,是调节其光电传输性能的有效手段。     

Development of the readout system for waveguide multilayer optical card

Waveguide multilayer optical card （WMOC） is a novel storage device of three-dimensional optical information. An advanced readout system fitting for the WMOC is introduced in this paper. The hardware mainly consists of the light source for reading, WMOC, motorized stages addressing unit, microscope imaging unit, CCD detecting unit and PC controlling ＆ processing unit. The movement of the precision motorized stage is controlled by the computer through Visual Basic （VB） language in software. A control panel is also designed to get the layer address and the page address through which the position of the motorized stages can be changed. The WMOC readout system is easy to manage and the readout result is directly displayed on computer monitor.     

Nanoimprint Lithography -A Next Generation High Volume Lithography Technique

IntroductionNanoimprint Lithography is a well-acknowl-edged low cost, high resolution, large area pattern-ing process. It includes the most promising methods,high-pressure hot embossing lithography (HEL) [2],UV-cured imprinting (UV-NIL) [3] and micro contactprinting (m-CP, MCP) [4]. Curing of the imprintedstructures is either done by subsequent UV-lightexposure in the case of UV-NIL or by cooling downbelow the glass transition temperature of the ther-moplastic material in case of HEL…     

Collinear phase-matching study of terahertz-wave generation via difference frequency mixed in GaAs and Inp

The collinearly phase-matching condition of terahertz-wave generation via difference frequency mixed in GaAs and InP is theoretically studied. In collinear phase-matching, the optimum phase-matching wave hands of these two crystals are calculated. The optimum phase-matching wave bands in GaAs and lnP are 0.95-1.38μm and 0.7-0.96μm respectively. The influence of the wavelength choice of the pump wave on the coherent length in THz-wave tuning is also discussed. The influence of the temperature alteration on the phase-matching and the temperature tuning properties in GaAs crystal are calculated and analyzed. It can serve for the following experiments as a theoretical evidence and a reference as well.     

Effects of the alloy compositions on the phonon-polaritons in ternary mixed crystals

Composition dependence of bulk and surface phonon-polaritons in ternary mixed crystals are studied in the framework of the modified random-element-isodisplacement model and the Bom-Huang approximation. The numerical results for Several Ⅱ - Ⅵ and Ⅲ- Ⅴ compound systems are performed, and the polariton frequencies as functions of the compositions for ternary mixed crystals AlxGa1-xAs, GaPxAS1-x, ZnSxSe1-x, GaAsxSb1-x, GaxIn1-xP, and ZnxCd1-xS as examples are given and discussed. The results show that the dependence of the energies of two branches of bulk phonon-polaritons which have phonon-like characteristics, and surface phonon-polaritons on the compositions of ternary mixed crystals are nonlinear and different from those of the corresponding binary systems.     

Influence of PVK ： NPB hole transporting layer on the characteristics of organic light-emitting devices

A doping system consisting of NPB and PVK is employed as a composite hole transporting layer （CHTL）. By adjusting the component ratio of the doping system, a series of devices with different concentration proportion of PVK ： NPB are constracted. The result shows that doping concentration of NPB enhances the competence of hole transporting ability, and modifies the recombination region of charge as well as affects the surface morphology of doped film. Optimum device with a maximum brightness of 7852 cd/m^2 and a power efficiency of 1.75 lm/W has been obtained by choosing a concentration proportion of PVK ： NPB at 1：3.     

New insert layer structure OLEDs

An insert layer structure organic electroluminescent device（OLED） based on a new luminescent material （Zn（salen）） is fabricated. The configuration of the device is ITO/CuPc/NPD/Zn（salen）/Liq/LiF/A1/CuPc/NPD/Zn（salen）/Liq/LiF/A1. Effective insert electrode layers comprising LiF（1nm）/Al（5 nm） are used as a single semitransparent mirror, and bilayer cathode LiF（1 nm）/A1（100 nm） is used as a reflecting mirror. The two mirrors form a Fabry-Perot microcavity and two emissive units. The maximum brightness and luminous efficiency reach 674 cd/m^2 and 2.652 cd/A, respectively, which are 2.1 and 3.7 times higher than the conventional device, respectively. The superior brightness and luminous efficiency over conventional single-unit devices are attributed to microcavity effect.     

Analysis of error performance on Turbo coded FDPIM

Due to variable symbol length of digital pulse interval modulation（DPIM）, it is difficult to analyze the error performances of Turbo coded DPIM. To solve this problem, a fixed-length digital pulse interval modulation（FDPIM） method is provided. The FDPIM modulation structure is introduced. The packet error rates of uncoded FDPIM are analyzed and compared with that of DPIM. Bit error rates of Turbo coded FDPIM are simulated based on three kinds of analytical models under weak turbulence channel. The results show that packet error rate of uncoded FDPIM is inferior to that of uncoded DPIM. However, FDPIM is easy to be implemented and easy to be combined, with Turbo code for soft-decision because of its fixed length. Besides, the introduction of Turbo code in this modulation can decrease the average power about 10 dBm, which means that it can improve the error performance of the system effectively.     

A method for calculating the center position of collimated light

It is a key problem to accurately calculate beam spots＇ center of measuring the warp by using a collimated laser. A new method, named double geometrical center method （DGCM）, is put forward for the first time. In this method, a plane wave perpendicularly irradiates an aperture stop, and a charge couple device （CCD） is employed to receive the diffraction-beam spots, then the geometrical centers of the fast and the second diffraction-beam spots are calculated respectively, and their mean value is regarded as the center of datum beam. In face of such adverse instances as laser intension distributing defectively, part of the image being saturated, this method can still work well. What＇s more, this method can detect whether an unacceptable error exits in the courses of image receiving, processing and calculating. The experimental results indicate the precision of this method is high.     

Resolution Enhancement Technology:Integrated Process Solutions using OPC

DUV lithography, using the 248 nm wavelength, is a viable manufacturing option for devices with features at 130 nm and less. Given the low kl value of the lithography, integrated process development is a necessary method for achieving acceptable process latitude. The application of assist features for rule based OPC requires the simultaneous optimization of the mask, illumination optics and the resist.Described in this paper are the details involved in optimizing each of these aspects for line and space imaging.A reference pitch is first chosen to determine how the optics will be set. The ideal sigma setting is determined by a simple geometrically derived expression. The inner and outer machine settings are determined, in turn,with the simulation of a figure of merit. The maximum value of the response surface of this FOM occurs at the optimal sigma settings. Experimental confirmation of this is shown in the paper.Assist features are used to modify the aerial image of the more isolated images on the mask. The effect that the diffraction of the scattering bars (SBs) has on the image intensity distribution is explained. Rules for determining the size and placement of SBs are also given.Resist is optimized for use with off-axis illumination and assist features. A general explanation of the material' s effect is discussed along with the affect on the through-pitch bias. The paper culminates with the showing of the lithographic results from the fully optimized system.     

Cost-effective test solutions for smart card and other integrated flash applications

From its emergence in the late 1980s as a lower cost alternative to early EEPROM technologies, flash memory has evolved to higher densities and speedsand rapidly growing acceptance in mobile applications.In the process, flash memory devices have placed increased test requirements on manufacturers. Today, as flash device test grows in importance in China, manufacturers face growing pressure for reduced cost-oftest, increased throughput and greater return on investment for test equipment. At the same time, the move to integrated flash packages for contactless smart card applications adds a significant further challenge to manufacturers seeking rapid, low-cost test.