Ag,Zn掺杂对CdS电子结构和光学性质的影响

运用密度泛函平面波赝势方法和广义梯度近似, 对替代式掺杂Ag和Zn的闪锌矿CdS的超晶胞晶体结构、电子结构和光学性质进行了计算, 分析了其电子态分布与结构的关系,给出了掺杂前后CdS体系的介电函数和复折射率函数. 研究表明,掺有Ag的CdS晶体空穴浓度增大,会明显提高材料的电导率, 而Zn掺杂不改变CdS晶体载流子浓度; Ag, Zn掺杂体系光学带隙均变窄; 通过分析掺杂前后CdS晶体的介电函数和复折射率函数,解释了体系的发光机理. 关键词： 密度泛函理论 Ag,Zn掺杂CdS 电子结构 光学性质     

基于远场光分布测量微透镜面形误差峰谷值的方法

针对传统微透镜面形测试光路复杂和效率不高的问题,提出了一种基于微透镜远场光斑高效提取环带状面形误差峰谷（PV）值的方法。基于几何光学原理,计算了不同环带误差形成的光斑的分界线位置;建立了环带误差的三维模型,通过仿真不同误差模型下的远场光斑,获得了分界线内外光强比值和环带误差值的对应关系;最后利用微纳加工技术制备出不同环带误差的微透镜阵列,搭建测试光路,通过测试获得了不同环带误差下的光斑能量分布,通过模型计算获得的微透镜环带状面形误差PV值与干涉仪测试结果一致。     

应用第一性原理对CdSe和HgTe团簇结构和电子性质的第一性原理研究

应用密度泛函理论的第一性原理方法(DMOL3程序),在广义梯度近似(GGA)下,对(HgTe)n和(Cdse)n团簇的基态结构、能隙、结合能等进行了计算,并对两种团簇的能隙、结合能随尺寸的变化关系进行了比较.     

Effect of Cr,Mo, and Nb additions on intergranular cohesion of ferritic stainless steel: First-principles determination

Effects of Cr, Mo, and Nb on the ferritic stainless steel ]2（210） grain boundary and intragranularity are investigated using the first-principles principle. Different positions of solute atoms are considered. Structural stability is lowered by Cr doping and enhanced by Mo and Nb doping. A ranking on the effect of solute atoms enhancing the cohesive strength of the grain boundary, from the strongest to the weakest is Cr, Mo, and Nb. Cr clearly prefers to locate in the intragranular region of Fe rather than in the grain boundary, while Mo and Nb tend to segregate to the grain boundary. Solute Mo and Nb atoms possess a strong driving force for segregation to the grain boundary from the intragranular region, which increases the grain boundary embrittlement. For Mo- and Nb-doped systems, a remarkable quantity of electrons accumulate in the region close to Mo （Nb）. Therefore, the bond strength may increase. With Cr, Mo, and Nb additions, an anti-parallel island is formed around the center of the grain boundary.     

压力效应对CdS电子结构和光学性质的影响

基于密度泛函理论体系下的广义梯度近似(GGA)方法,利用第一性原理计算了不同压强下CdS晶体闪锌矿结构,得到其晶格常数、总能量、电子态密度分布、能带结构、光反射与吸收系数等性质,通过比较能带结构的变化行为,得出CdS在116.8 GPa附近还存在等结构相变,即由直接带隙结构变为间接带隙结构.结合电子结构系统分析了压力效...     

Mg，Cu 掺杂CdS电子结构的第一性原理研究

采用基于密度泛函理论（DFT）的第一性原理的平面波超软赝势方法,对闪锌矿结构CdS晶体及CdS:M（M=Mg, Cu）的几何结构、能带结构、电子态密度、集聚数和电荷密度分布进行了研究.对掺杂后体系的几何结构进行了优化计算,发现Mg和Cu原子掺入CdS后晶格常量均减少,晶格发生畸变.在此基础上研究了掺杂对体系电子结构的影响.结果表明,Mg,Cu掺入CdS都能提供较多空穴态,形成p型电导,并且Cu较Mg是更好的p型掺杂剂. 关键词： 密度泛函理论 电子结构 p型掺杂     

高压下AlN的电子结构和光学性质

运用密度泛函理论体系下的平面波赝势(PWP)和广义梯度近似(GGA)方法,利用第一性原理计算了不同压强下六方纤锌矿结构AlN晶体的晶格常数、总能量、电子态密度、能带结构、光反射系数与吸收系数。通过比较能带结构的变化行为,得出 AlN在16.7Gpa附近存在等结构相变,即由直接带隙结构转变为间接带隙结构。同时,结合高压下的态密度分布图和能级移动情况,分析了AlN在高压下的光学性质,吸收谱有向高能端移动(蓝移) 的趋势。     

Fano Effect and Anti-Resonance Band in a Parallel-Coupled Double Quantum Dot System with Two Multi-Quantum Dot Chains

A parallel-coupled double quantum dot(PCDQD) system with two multi-quantum dot chains is designed. Conductance versus Fermi energy level is investigated utilizing the non-equilibrium Green's function approach. If two quantum dots are added on each side of the PCDQD system, additional Breit–Wigner and Fano resonances occur in the conductance spectra. If quantum dots are added on one side of the system, small Fano resonances can be observed in the conductance spectra. Adjusting the number of side-coupled quantum dots, the anti-resonance bands emerge at different positions, which makes the system applicable as a quantum switching device. Moreover,the I–V characteristic curve presents the step characteristic and the width of the step decreases with increasing the number of side-coupled quantum dots.     

ZnO纳米棒阵列/纳米颗粒团聚复合膜的制备及其光电性能

采用恒温水浴法在FTO导电玻璃上制备出了ZnO纳米棒阵列,然后对其进行二次生长后得到了ZnO纳米棒阵列/纳米颗粒团聚复合膜,最后它们分别与Pt形成对电极并与电解质溶液组装成染料敏化太阳能电池(DSSC)。结果表明:当在模拟太阳光照射(AM 1.5,100 mW/cm2)下时,ZnO纳米棒阵列/纳米颗粒团聚复合膜太阳能电池的短路电流密度Jsc为11.7 mA/cm2,开路电压Voc为0.661 V,填充因子FF为0.384,光电转换效率为3.17%,均明显的高于ZnO纳米棒阵列太阳能电池和ZnO纳米颗粒团聚球太阳能电池。其主要原因是由于ZnO纳米棒阵列/纳米颗粒团聚复合膜染料敏化太阳能电池在具有较高的光生电子传输效率的同时,增加了比表面积和提高了光子的收集效率。     

Photon-assisted electronic and spin transport through two T-shaped three-quantum-dot molecules embedded in an Aharonov-Bohm interferometer

We investigate the time-modulated electronic and spin transport properties through two T-shaped three-quantum-dot molecules embedded in an Aharonov-Bohm(A-B) interferometer. By using the Keldysh non-equilibrium Green's function technique, the photon-assisted spin-dependent average current is analyzed. The T-shaped three-quantum-dot molecule A-B interferometer exhibits excellent controllability in the average current resonance spectra by adjusting the interdot coupling strength, Rashba spin-orbit coupling strength, magnetic flux, and amplitude of the time-dependent external field.Efficient spin filtering and multiple electron-photon pump functions are exploited in the multi-quantum-dot molecule A-B interferometer by a time-modulated external field.