First-Principles Calculation of Electronic Structure and Optical Properties of Sb-Doped ZnO

The geometric structure, electronic structure, optical properties and the formation energy of Sb-doped ZnO with the wurtzite structure are investigated using the first-principles ultra-soft pseudo-potential approach of plane wave based upon the density functional theory. The calculated results indicate that the volume of ZnO doped with Sb becomes larger, and the doping system yields the lowest formation energy of Sb on the interstitial site and the oxygen site. Furthermore, Sb dopant first occupies the octahedral oxygen sites of the wurtzite structure. It is found that Sb substituting on oxygen site behaves as a deep acceptor and shows the p-type degenerate semiconductor character. After doping, the electron density difference demonstrates the considerable electron charge density redistribution, which induces the effect of Sb-doped ZnO to increase the charge overlap between atoms. The density of states move towards lower energy and the optical band gap is broadened. Our culated results are in agreement with other experimental results and could make more precise monitoring and controlling possible during the growth of ZnO p-type materials.     

In、Sc掺杂对SrTiO_3电子结构和光学性质的影响(英文)

采用基于密度泛函理论的第一性原理平面波超软赝势计算方法,研究了In、Sc p型掺杂对SrTiO_3母体化合物稳定性、电子结构和光学性质的影响.计算结果表明:掺杂后,SrIn_(0.125)Ti_(0.875)O_3和SrSc_(0.125)Ti_(0.875)O_3的稳定性降低,体系显示p型简并半导体特征,掺杂仅引起杂质原子近邻区域的几何结构发生变化.同时,SrIn_(0.125)Ti_(0.875)O_3和SrSc_(0.125)Ti_(0.875)O_3体系的光学带隙分别展寬0.35、0.30 eV,光学吸收边发生蓝移,在1.25.2.00 eV的能量区间出现新的吸收峰,该吸收峰与体系Drude型自由载流子的激发相关.此外,SrIn_(0.125)Ti_(0.875)O_3和SrSc_(0.125)Ti_(0.875)O_3体系的可见光透过率有了明显的提高,在350-625 nm波长范围透过率高于85%.掺杂原子在费米能级处低的电子态密度限制了跃迁概率和光吸收.大的禁带宽度、小的跃迁概率和弱的光吸收是SrIn_(0.125)Ti_(0.875)O_3和SrSc_(0.125)Ti_(0.875)O_3体系具有较高光学透明度的原因.     

Investigation of scatter from out of the field of view and multiple scatter in PET using Monte Carlo simulations

In fully three-dimensional (3D) positron emission tomography (PET) imaging, the scatter fraction (SF) is about 40%-60%, which may degrade the imaging quality severely. Scatter correction is important for high quality image reconstruction. Model-based scatter correction has been proved to be accurate and available in clinical PET. However, it does not correct the scatter from out of the field of view (OFOV) and multiple scatters. In this study, we demonstrate the radial and axial distribution of scatters from OFOV when the source is located in different radial positions. In order to apply the above conclusions to different PET systems, we characterize the scatters from OFOV as a function of the ratio of the scanner diameter to the length of the axial field of view (AFOV) by modeling several typical whole-body and micro PET systems. The proportions of true events (S_0-0), single scatter of one photon (S_1-0) , single scatter of both photons (S_1-1) , double scatter of one photon (S_2-0) and multiple scatter (S_m) are also calculated and compared. Here the 3D-PET Monte Carlo simulations are performed with the Geant4 Application for Tomography Emission (GATE). In summary, the scatters from OFOV tend to be recorded on the lines of response (LOR) far away from the source. They have a much more serious impact on whole-body PET than micro PET depending on the ratio of scanner diameter to the length of AFOV. In whole-body PET, twice scatters including single scatter of both photons (S_1-1) and double scatter of one photon (S_2-0) add up to about 12% so that twice scatter correction must be taken into account to acquire a high quality reconstruction image.     

基于液体碳氢燃料的旋转爆轰燃烧特性研究

为了探索液体碳氢燃料参与旋转爆轰所产生的不完全燃烧现象,采用守恒元与求解元方法,开展柱坐标系下的汽油/空气两相旋转爆轰燃烧室三维数值模拟研究,针对燃料喷注压力和反应物当量比对旋转爆轰流场结构及燃烧室性能的影响进行分析。分析结果表明:保持总当量比为1.00,随着燃料喷注压力的上升,燃烧室内燃料不均匀分布增强,产生局部富燃区,燃料在燃烧室未能完全反应,导致燃烧室燃料比冲下降;保持喷注压力不变,减小当量比,在贫燃工况下依然存在局部富燃区,导致燃烧室内出现不完全燃烧现象,降低燃烧室比冲性能。由此可知,反应物喷注方案对气液两相旋转爆轰的不完全燃烧有显著影响。     

Production rates of cosmogenic nuclei on the lunar surface

A physical model for Geant4-based simulation of the galactic cosmic ray (GCR) particles' interaction with the lunar surface matter has been developed to investigate the production rates of cosmogenic nuclei. In this model the GCRs, mainly very high energy protons and α particles, bombard the surface of the Moon and produce many secondary particles, such as protons and neutrons. The energies of protons and neutrons at different depths are recorded and saved as ROOT files, and the analytical expressions for the differential proton and neutron fluxes are obtained through the best-fit procedure using ROOT software. To test the validity of this model, we calculate the production rates of the long-lived nuclei ¹⁰Be and ²⁶Al in the Apollo 15 long drill core by combining the above differential fluxes and the newly evaluated spallation reaction cross sections. Our numerical results show that the theoretical production rates agree quite well with the measured data, which means that this model works well. Therefore, it can be expected that this model can be used to investigate the cosmogenic nuclei in future lunar samples returned by the Chinese lunar exploration program and can be extended to study other objects, such as meteorites and the Earth's atmosphere.     

直接键合的三结太阳能电池研究

本文研制了直接键合的三结GaInP/GaAs/InGaAsP太阳电池.直接键合技术可以减少晶格不匹配的材料在外延生长过程中产生的线位错和面缺陷,将缺陷限制在界面几十纳米的薄层而不向内扩散,是未来实现高效多结电池的发展趋势之一.此类电池国内鲜有报道.本文键合三结电池的键合界面采用p+GaAs/n+InP结构,得到电池开路电压3.0 V,在电池结构没有优化的情况下获得效率24%,表面未做减反膜.开路电压表明三结电池实现了串联,为单片集成的高效多结电池提供了新的途径.对实验结果进行了分析并给出了改进措施.     

ZnO-SnO2透明导电薄膜的制备及性能研究

采用二步成胶工艺制备ZnO-SnO₂透明导电薄膜,应用X射线衍射、原子力显微镜、紫外-可见分光光度计、薄膜分析仪及四探针仪等对薄膜的结构、表面微观形貌、透过率和导电性能进行表征.结果表明,锌锡摩尔比为9/12,退火温度为500 ℃时,薄膜的透过率达90%,电阻率为3.15×10-3 Ω·cm.与其它工艺相比,二步成胶工艺所制备出的ZnO-SnO₂透明导电薄膜性能优异.     

用SAXS/WAXS研究聚氧乙烯/聚氧丁烯嵌段共聚物在n-己烷中的结晶性球形胶束结构

嵌段共聚物在选择性溶剂中能够自组装形成胶束,胶束的不同形状与嵌段共聚物的结构、溶剂和浓度有关．无定形嵌段共聚物通常形成球形胶束,在某些情况下也可以形成其它形状的胶束,关于结晶性嵌段共聚物在无定形链段选择性溶剂中的胶束结构和形状的报道非常少．由于结晶和相似相溶两种作用力的竞争,使得这类胶束的形状丰富多变．通常结晶作用较强时,结晶性嵌段共聚物形成片状的胶束,当结晶组分比较少时,可形成棒状胶束,尽管理论上已经指出存在球形胶束,但尚无关于这方面的报道。     

神秘的手机短信

经过一番审讯,卡罗并没有获得任何有价值的信息.李查特身上只有一部手机,其他什么也没有.