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。     

Preparation and Characterization of TaN ALD Precursors

High purity organic-tantalum precursors for thin film ALD TaN were synthesized and characterized.Vapor pressure and thermal stability of these precursors were studied.From the vapor pressure analysis,it was found that TBTEMT has a higher vapor pressure than any other published liquid TaN precursor,including TBTDET,TAITMATA,and IPTDET.Thermal stability of the alkyl groups on the precursors was investigated using a 1H NMR technique.The results indicated that the tertbutylimino group is the most stable group on TBTDET and TBTEMT as compared to the dialkylamido groups.Thermal stability of TaN precursors decreased in the following order:TBTDET ＞ PDMAT ＞ TBTEMT.In conclusion,precursor vapor pressure and thermal stability were tuned by making slight variations in the ligand sphere around the metal center.     

Curved crystal spectrometer for the measurement of X-ray lines from laser-produced plasmas

In order to diagnose the laser-produced plasmas, a focusing curved crystal spectrometer has been developed for measuring the X-ray lines radiated from a laser-produced plasmas. The design is based on the fact that the ray emitted from a source located at one focus of an ellipse will converge on the other focus by the reflection of the elliptical surface. The focal length and the eccentricity of the ellipse are 1350 mm and 0.9586, respectively. The spectrometer can be used to measure the X- ray lines in the wavelength range of 0.2-0.37 nm, and a LiF crystal （200） （2d = 0.4027 nm） is used as dispersive element covering Bragg angle from 30° to 67.5°. The spectrometer was tested on Shengnang- Ⅱ which can deliver laser energy of 60-80 J/pulse and the laser wavelength is 0.35 μm. Photographs of spectra including the 1 s2p ^1P1-1s^2 ^1S0 resonance line（w）, the 1s2p ^3P2-1s^2 1S0 magnetic quadrupole line（x）, the 1s2p ^3P1-1 s^2 ^1S0 intercombination lines（y）, the 1 s2p ^3S~1-1 s^2 ^1S0 forbidden line（z） in helium-like Ti Ⅹ Ⅺ and the 1 s2s2p ^2P3/2-1 s622s ^2S1/2 line（q） in lithium-like Ti Ⅹ Ⅹhave been recorded with a X-ray CCD camera. The experimental result shows that the wavelength resolution（λ/△ 2） is above 1000 and the elliptical crystal spectrometer is suitable for X-ray spectroscopy.     

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.     

An improved parallel thinning algorithm with two subiterations

The parallel thinning algorithm with two subiterations is improved in this paper. By analyzing the notions of connected components and passes, a conclusion is drawn that the number of passes and the number of eight-connected components are equal. Then the expression of the number of eight-connected components is obtained which replaces the old one in the algorithm. And a reserving condition is proposed by experiments, which alleviates the excess deletion where a diagonal line and a beeline intersect. The experimental results demonstrate that the thinned curve is almost located in the middle of the original curve connectivelv with single pixel width and the processing speed is high.     

Theoretical analysis of the relationship between the Brillouin gain coefficient and the strain in the optical-fiber sensors

The relation between the power of the Brillouin signal and the strain is one of the bases of the distributed fiber sensors of temperature and strain. The coefficient of the Bfillouin gain can be changed by the temperature and the strain that will affect the power of the Brillouin scattering. The relation between the change of the Brillouin gain coefficient and the strain is thought to be linear by many researchers. However, it is not always linear based on the theoretical analysis and numerical simulation. Therefore, errors will be caused if the relation between the change of the Brillouin gain coefficient and the strain is regarded as to be linear approximately for measuring the temperature and the strain. For this reason, the influence of the parameters on the Brillouin gain coefficient is proposed through theoretical analysis and numerical simulation.     

Novel fiber-optical interferometer with miniaturized probe for in-hole measurements

Today, micro-system technology and the development of new MEMS （Micro-Electro-Mechanical Systems） are emerging rapidly. In order for this development to become a success in the long run, measurement systems have to ensure product quality. Most often, MEMS have to be tested by means of functionality or destructive tests. One reason for this is that there are no suitable systems or sensing probes available which can be used for the measurement of quasi inaccessible features like small holes or cavities. We present a measurement system that could be used for these kinds of measurements. The system combines a fiber optical, miniaturized sensing probe with low-coherence interferometry, so that absolute distance measurements with nanometer accuracy are possible.     

Electronic Structure of Semiconductor Nanocrystals

This paper reviews our recent development of the use of the large-scale pseudopotential method to calculate the electronic structure of semiconductor nanocrystals, such as quantum dots and wires, which often contain tens of thousands of atoms. The calculated size-dependent exciton energies and absorption spectra of quantum dots and wires are in good agreement with experiments. We show that the electronic structure of a nanocrystal can be tuned not only by its size,but also by its shape. Finally,we show that defect properties in quantum dots can be significantly different from those in bulk semiconductors.     

Critical Stage Rule-Based Real Time Dispatch（RTD）System in Highly-Mixed-Products （HMP） FAB

An improving utilization and efficiency of critical equipments in semiconductor wafer fabrication facilities are concerned. Semiconductor manufacturing FAB is one of the most complicated and cost sensitive environments. A good dispatching tool will make big difference in equipment utilization and FAB output as a whole. The equipment in this paper is In-Line DUV Scanner. There are many factors impacting utilization and output on this equipment group. In HMP environment one of the issues is changing of reticule in this area and idle counts due to load unbalance between equipments. Here we'll introduce a rule-based RTD system which aiming at decreasing the number of recipe change and idle counts among a group of scanner equipment in a high-mixed-products FAB.     

GaAsSb/InAlAs PA DHBTs Grown by Production MBE

The epi material growth of GaAsSb based DHBTs with InAlAs emitters are investigated using a 4 × 100mm multi-wafer production Riber 49 MBE reactor fully equipped with real-time in-situ sensors including an absorption band edge spectroscope and an optical-based flux monitor. The state-of-the-art hole mobilities are obtained from 100nm thick carbon-doped GaAsSb. A Sb composition variation of less than ± 0.1 atomic percent across a 4 × 100mm platen configuration has been achieved. The large area InAlAs/GaAsSb/InP DHBT device demonstrates excellent DC characteristics,such as BVCEO＞6V and a DC current gain of 45 at 1kA/cm2 for an emitter size of 50μm × 50μm. The devices have a 40nm thick GaAsSb base with p-doping of 4. 5 × 1019cm-3 . Devices with an emitter size of 4μm × 30μm have a current gain variation less than 2% across the fully processed 100mm wafer. ft and fmax are over 50GHz,with a power efficiency of 50% ,which are comparable to standard power GaAs HBT results. These results demonstrate the potential application of GaAsSb/InP DHBT for power amplifiers and the feasibility of multi-wafer MBE for mass production of GaAsSb-based HBTs.     

Teleportation of an arbitrary unknown N-qubit entangled state under the controlling of M controllers

A new quantum protocol to teleport an arbitrary unknown N-qubit entangled state from a sender to a fixed receiver under M controllers(M < N) is proposed. The quantum resources required are M non-maximally entangled Greenberger-Home-Zeilinger (GHZ) state and N-M non-maximally entangled Einstein-Podolsky-Rosen (EPR) pairs. The sender performs N generalized Bell-state measurements on the 2N particles. Controllers take M single-particle measurement along x-axis, and the receiver needs to introduce one auxiliary two-level particle to extract quantum information probabilistically with the fidelity unit if controllers cooperate with it.