C60分子的电子传导和量子流分布研究

利用基于Green's function的tight-binding方法,对由两条原子线电极连接C60分子远端构成的电子传导系统进行了理论计算和数值模拟,得出了入射电子通过C60分子传输到远端点的电子传输谱.其结果揭示了电子传导过程中C60分子的开关特性,并且得出了电子传输能量与分子轨道共振时传输概率峰值的出现及振荡特征.利用Fisher-Lee关系式和量子流密度理论,在传输概率峰值的能量点E=-1.38eV处获得了C60分子内的量子流分布,给出了键量子流的最大值和最小值.对全部分子键上的量子流数值进行了图形模拟,其结果符合量子流动量守恒定律.     

纳米三苯环分子带不对称电子传导特性

利用基于Green Function的Tight-binding方法,对由三个苯分子环耦合成的输入与输出电极不对称纳米分子带进行了理论研究.通过数值计算,得出了入射电子通过分子带传输到不对称端点的电子传输谱.利用Fisher-Lee 关系式和量子流密度理论,在传输峰值的六个能量点E=±0.45eV、E=±1.06eV和E=±1.46eV处,分别计算了分子带内的电子流分布,并且给出了分子带内电子流分布的模拟结果.对电子通过分子带的传输特性和键电子流生成的物理原因给出了合理的解释.     

双周期厚度调制的多量子阱的透射谱

采用传输矩阵方法,研究了一维双周期厚度调制的多量子阱的透射谱.当量子阱的宽度被周期性地调制时,在原来的单一周期势的禁带中出现了一些窄带,落在这些窄带内的电子具有较强的局域性.     

三端纳米分子桥的电子传输特性研究

利用基于Green Function的Tight-binding方法,对由平面共轭分子连结成的三端子纳米分子桥进行了理论研究和数值模拟,得出了入射电子通过纳米分子桥传输到各个端点的电子传输概率,揭示出传导电子与分子轨道共振时传输峰值的出现和电子传输振荡的物理机制。利用Fisher-Lee关系式和电子流密度理论,在传输概率出现峰值的两个能量点E=±1.89处计算了分子桥内的电子流分布,同时得出了键电子流的最大值,并且得出了数值模拟结果。     

La:PbWO4晶体中La3+离子的分布及其对晶体辐照硬度的影响

对Ｌａ掺杂钨酸铅晶体从其头部到尾部逐点测量了透射谱及辐照诱导色心吸收谱,实验结果清楚地证实了Ｌａ掺杂改善ＰｂＷＯ４晶体辐照硬度的作用。根据晶体生长的分凝理论对晶体中Ｌａ的分布浓度进行了计算,得到了晶体３５０ｎｍ处光透过率与Ｌａ分布浓度的关系曲线,它可以作为选择最佳掺Ｌａ浓度的依据。     

高发光效率CdTe@SiO2量子点的制备

SiO2包覆CdTe量子点过程中通常导致荧光效率大幅降低,严重影响后续分析应用的灵敏度.为制备高发光效率的CdTe@SiO2量子点,基于吐温80/环已烷/1-已醇/CdTe量子点反相微乳液体系,考察了TEOS和氨水的用量、反应时间及助表面活性剂种类对制备CdTe@SiO2的影响.利用透射电子显微镜、分子荧光光谱仪以及紫外可见分光光谱仪对制备的CdTe@SiO2形貌和性能进行了表征.结果 表明,CdTe@SiO2的最佳制备条件是TEOS和氨水的用量均为120 μL,反应时间为24 h,助表面活性剂为1-己醇.CdTe@SiO2量子产率为27.9;,相对包覆前,量子产率保持率为84.5;.     

1.55μm波长发光的自组织InAs量子点生长

通过引入较长停顿时间,采用分子束外延循环生长方法在350℃低温获得了一种横向聚合的InAs自组织量子点,在荧光光谱中观察到1.55μm波长的发光峰. 通过AFM和PL谱的联合研究,表明此低温循环生长方法有利于在长波长发光的量子点的形成.     

钙钛矿太阳电池外量子效率模拟与优化

使用拟合(FAPbI3)1-x(MAPbBr3)x钙钛矿太阳电池器件每层材料的透射、反射曲线的方式获取材料真实光学常数以进行外量子效率(External Quantum Efficiency,EQE)模拟,所得结果与实际测得EQE曲线相比误差低于1;.由此分析了器件中各层薄膜材料的光学损失并针对器件中透明导电电极、电子传输层以及钙钛矿吸收层进行厚度优化,掌握了透明电极、电子传输层和钙钛矿吸收层对器件性能的影响规律.该模拟研究可有效减少实验量,为快速获得高性能器件提供了一定的指导.     

电极耦接变化对分子器件电子输运特性影响的研究

利用基于Green函数的 Tight-binding 理论,对phenalenyl构成的单分子器件电极耦接点变化情况下的电子输运特性进行了研究.通过理论计算,得出了分子与原子线电极间接点变化对电子输运的影响.结果显示电子通过phenalenyl分子器件的概率随着分子与电极的耦合点的变化而改变.当耦接点改变时,不仅电子通过phenalenyl分子的概率变化,而且无源正负能量开关器件的特征也发生变化.所得结果还揭示出在应用phenalenyl分子器件时,只需改变电极耦接,就可以获得具有不同电子学特性的分子器件.     

HFCVD金刚石膜的形貌对红外透射率的影响

本文测量HFCVD生长的金刚石膜的红外透射率.结果表明,膜中的缺陷、杂质和非金刚石相在透射谱中产生吸收带;膜表面的粗糙度和组织形貌对透射率有较大的影响.形核表面面对红外光源时,由于减少表面散射而透射率较高;定向或高取向膜的透射率高于混杂取向膜的透射率,表明晶格取向和晶界分布影响膜的透射性能.     

Electron Transport in Configurational Model of Ferromagnetic Fulleride with Triple Orbital Degeneracy

Abstract

Phenomenon of ferromagnetic ordering was for a long time associated exclusively with transition metal and rare-earth compounds. Nowadays this view is challenged by growing evidence that in molecular carbon-based systems the ferromagnetic alignment of spins can be observed as well. We have developed a microscopical model of a fulleride electronic subsystem taking into account triple orbital degeneracy of energy states within the configurational-operator approach. Using the Green function method the energy spectrum of the model has been calculated. Conditions for the ferromagnetic state stabilization have been determined. Static electrical conductivity and effective masses of current carriers in the system with orbitally degenerated energy band have been obtained. In the ground state and for low temperatures at different forms of unperturbed density of electronic states the concentration dependences of transport characteristics for less-then-half-filled lower quasiparticle subband have been calculated.     

Inelastic magnetic scattering of polarized neutrons by a superconducting ring

The inelastic scattering of cold neutrons by a ring leads to quantum jumps of a superconducting current which correspond to a decrease in the fluxoid quantum number by one or several units while the change in the ring energy is transferred to the kinetic energy of the scattered neutron. The scattering cross sections of transversely polarized neutrons have been calculated for a thin type-II superconductor ring, the thickness of which is smaller than the field penetration depth but larger than the electron mean free path.     

Quantum dot nanostructures and molecular beam epitaxy

In order to fulfil the requirements of the information society there is a growing demand for nanoelectronic devices with new or largely improved performances; these devices are based on low-dimensional carrier systems, and in particular on zero-dimensional ones, that have peculiar properties as compared to the three- and two-dimensional counterparts.

In this paper we review and discuss the basic features of the Molecular Beam Epitaxy growth of quantum dots that are very interesting archetypes of zero-dimensional nanostructures; quantum dots can be obtained by the three-dimensional growth of self-assembled nanoislands that takes place during the preparation of structures based on highly lattice-mismatched materials. Aspects of the morphological, electronic and optical properties of quantum dots will be reviewed and it will be shown how the energy of confined levels for carriers is determined by design and growth parameters of nanostructures and how quantum dot emission wavelengths can be tuned in the windows of optoelectronic and photonic interest, such as that at 0.98, 1.31 and 1.55 μm. An overview of quantum dot devices will be given, with particular attention paid to the quantum dot laser, unarguably the most important application of quantum dots so far.     

Modeling of energy bands in ultra-thin layer quantum nanostructures for solar cell applications

In this paper we propose a simple calculation of the energy band in nano-structured meta-materials based on ultra-thin periodic Si/SiO₂ layers (quantum-well superlattice) for third-generation solar cell application. For this purpose, the Schrödinger equation (with periodic Bloch's conditions) is numerically solved considering the exact potential profiles of both the valence and conduction bands of the Si/SiO₂ system. This method allows us to analyze the carrier energy band structure and to extract the essential electronic properties (bandgaps, miniband widths) of such 1-D periodic nanostructures. The energy band structure and more particularly the meta-material bandgap is found to strongly depend on quantum well thickness and spacing.     

Effects of Lattice Vacancy in Carbon Nanotubes Conductance Quantization

Abstract

Conductance of carbon nanotubes (CN's) with a lattice vacancy or strong and short-range impurity potential is studied within a tight-binding model. The conductance is quantized into zero, one, or two times the conductance quantum e ²/π? depending on the type of the vacancy if its size is much smaller than the circumference of CN.     

Complexes in the Naphthoquinone Series: Crystal Structures,Electronic Structures,Stability

It is shown that the charge transfer is negligible in the ground state for organic charge transfer complexes between phenols and quinones. Our objective Is to determine the origin of the stability of the complexes. The geometric, electronic and energetic properties of these complexes were examined by three techniques, crystal structure determination by X-ray diffraction, spectrum and charge transfer calculation by quantum chemical methods, and lattice energy computation.     

Optical properties of IV–VI quantum dots embedded in glass: Size-effects

Measurements of the photoluminescence (PL), micro-PL, spatially-resolved PL, optical absorption and atomic force microscopy (AFM) of PbS and PbSe quantum dots (QDs) embedded in oxide glass matrix, were carried out. It was found that the energy gaps of the QDs showed pronounced anomalous temperature dependences. Their temperature coefficients depended strongly upon the size and shape of the QDs, and surface and/or confined phonon modes. In addition, the energy-dependent transfer rate of excitons from smaller to larger dots via electronic coupling was observed. It was predicted that further improvements in size selectivity, luminescence quantum yield, and well-controlled growth would enable highly efficient inter-dot energy transfer.     

Realization of optically active strained InAs island quantum boxes on GaAs(100) via molecular beam epitaxy and the role of island induced strain fields

We report here the realization of strained InAs three-dimensional islands on GaAs(100) with optical characteristics that reveal lateral quantum confinement (i.e. quantum box behavior). The importance of the cap layer growth conditions and methodology in achieving optically active InAs islands and the existence, range, and impact of island-induced strain fields on the cap layer growth are uncovered via marker layer experiments. Strong optical emission from the InAs islands is observed in correlation with the transmission electron microscope (TEM) observation of uniform coherent islands under optimized growth conditions. Photoluminescence excitation (PLE) spectroscopy reveals the presence of the energy transitions due to the three-dimensional electronic confinement in such InAs islands. The InAs islands buried under the GaAs were found to be quite stable upon annealing to 100°C higher than the growth temperature.     

不同浓度Nb掺杂ZnO第一性原理研究

本文采用基于密度泛函理论的第一性原理计算了不同浓度Nb掺杂ZnO的能带结构及性能,并对本征ZnO、Al掺杂ZnO(AZO)和Nb掺杂ZnO(NZO)的模拟结果进行对比分析。结果表明:(1)NZO和AZO的带隙值均低于本征ZnO的带隙值,掺杂浓度(原子数分数)同为6.25%的NZO的带隙值低于AZO的带隙值。随着Nb掺杂浓度增高,NZO的导带底明显降低,态密度峰值降低,且Nb-4d态电子占据了费米能级的主要量子态。(2)随着掺杂浓度的增加,NZO和AZO吸收峰和介电函数峰均降低,且向低能区移动,其中,NZO吸收峰向低能区移动更明显,且介电函数虚部分别在0.42 eV和34.29 eV出现新的峰,主要是价带中Nb-4d和Nb-5p电子能级跃迁所致。掺杂浓度同为6.25%的NZO的静介电常数大于AZO的静介电常数,表明NZO极化能力更强,NZO可以更有效改善ZnO的光电性能。随着Nb掺杂浓度增加,NZO的吸收系数和介电函数虚部强度增加且向高能区移动。NZO的模拟结果为高价态元素Nb掺杂ZnO的实验研究工作及实际应用提供了理论参考。     

Quantum chemical investigation on complexation of palladium with iminopyridyl ligands: Structural,thermochemical, and electronic aspects

The main purpose of this research is to investigate computationally the structural, thermochemical and electronic properties in complexation process of dichloride {N-[(5-methylthiophen-2-yl)methylidene]?2-(pyridine-2-yl)ethanamine-κ²N,N′}palladium(II) complex. In the first step, we have concentrated on comparative survey of ability of density functional theory (DFT) and also semi-empirical approaches to reproduce the crystal structure of palladium(II) complex. Comparison of our calculated structural parameters of aforementioned complex with the available crystallographical data reveals that both functionals (B3LYP and M06) can well-reproduce x-ray structure of the complex with a near accuracy while PM6-D2 semi-empirical calculated values are not in a reliable agreement with the crystallographical data.

In the next step, we have shown the thermodynamical superiority in using THF as a polar solventin complexation reaction via polarized continuum model (PCM) computations which is in confirmation with experimental observations. Additionally, the bond orders of some selected key bonds in C₁₃H₁₄N₂Sligand andPdCl₂(C₁₃H₁₄N₂S) complex have been evaluated comparatively to analyze the electronic behavior of coordination.

Finally, we focused on topological analysis of electron density function via quantum theory of atoms in molecules (QTAIM) approach to explore the strength and nature of metal-ligand interactions on bond and ring critical points (BCPs).Strictly speaking, QTAIM calculations have been performed to determine the electronic density, its Laplacian and other electronic energy density indicators on some key BCPs to interpret the electronic features of complexation.