有限元法计算GaN/AlN量子点结构中的电子结构

根据有效质量理论单带模型，采用有限元方法(FEM)计算了GaN/AlN量子点结构中的电子结构，分析了应变和极化对电子结构的影响，计算了不同尺寸的量子点的能级，分析了量子点的大小对电子能级的影响. 结果表明，形变势和压电势提升了电子能级，而且使简并能级分裂. 随着量子点尺寸的增大，量子限制能减小，而压电势能起到更显著的作用，使电子的能级降低，吸收峰发生红移. 关键词： GaN/AlN量子点结构 有效质量理论 电子能级     

有限元法计算GaN/AIN量子点结构中的电子结构

根据有效质量理论单带模型,采用有限元方法(FEM)计算了GaN/AlN量子点结构中的电子结构,分析了应变和极化对电子结构的影响,计算了不同尺寸的量子点的能级,分析了量子点的大小对电子能级的影响.结果表明,形变势和压电势提升了电子能级,而且使简并能级分裂.随着量子点尺寸的增大,量子限制能减小,而压电势能起到更显著的作用,使电子的能级降低,吸收峰发生红移.     

InAs/GaAs量子点的静压光谱压力系数研究

采用有效质量模型和非线性弹性理论计算了不同尺寸InAs/GaAs量子点的静压光谱发光峰的 压力系数(PC).量子点峰位随压力的变化主要来自禁带宽度和电子束缚能随压力变化两方面 的贡献.由于InAs/GaAs量子点是一个应变体系，体系的晶格常数，失配应变和弹性系数均随 外加压力变化，使得加压后量子点的禁带宽度相对于非应变体系略有减小，同时势垒高度增 加，电子束缚程度增加.两者共同作用引起的InAs应变层的禁带宽度压力系数减小是导致量 子点的压力系数小于InAs体材料的主要原因.同时计算结果表明，电子束缚能随压力变化对 不同尺寸量子点的压力系数的影响不同，量子点尺寸越小，受其影响越大，压力系数也越大 . 关键词： 量子点 压力系数 应变     

用Ξ形四能级模型研究非对称耦合量子阱非定域激子复合发光

基于Ξ形四能级模型运用密度矩阵方程研究了非对称量子阱中非定域激子复合发光特性.理论结果表明：非定域激子复合发光具有双峰特征，两峰相对于中心跃迁频率的红移和蓝移量与电子和空穴的振荡频率密切相关.与单量子阱相比，这种频率移动对外加电场相当敏感，即当外加反向电场作小的变化时，两峰有较大的移动，表现强量子限域斯塔克效应.这意味着利用非对称量子阱在新一代高速调制器和光开关中具有潜在的应用价值. 关键词： 非对称耦合量子阱 共振隧穿 非定域激子 量子限域斯塔克效应     

量子点或纳米材料发光现象—界面极化子和多孔硅发光

量子点中的极化子效应是当前量子点研究中的重要问题,其特征急需了解,文章在综述了量子点中限域极化子的概念、可能性和能量随尺寸的变化规律之后,提出了界面限域极化子模型,该模型首次指明本征声子和外来声子都地界面限域分子化的形成有贡献,作者利用此模型分析了多孔硅体系中的光谱特征,证实了表面覆有氧化层的纳米硅的行为十分符合量子限域极化子的特征,这一极化子模型与单个纳米硅结构的发光谱十分一致,此结果对最终揭示多孔硅发光机理有重要意义。     

内电场对纳米硅光致发光谱的影响

从量子限制发光中心模型出发，计算了纳米硅的光致发光（PL）特征与发光中心间的关系. 研究发现，纳米硅与发光中心间的内电场对载流子复合率及峰位振荡有着十分重要的影响. 在2—5 nm的尺寸范围内，纳米硅发光中心上的载流子复合概率远大于内部复合概率，仅需考虑发光中心上的载流子复合发光. 还发现发光中心与纳米硅粒子间的内电场对于纳米硅的发光峰位振荡有着显著的影响.发光中心与纳米硅粒子间的内电场的存在会显著减小纳米硅粒子的内部发光效率以及外部相应发光中心上的发光强度，使得纳米硅PL谱的峰位随纳米晶粒尺寸变化而发生 关键词： 内电场 纳米硅 光致发光 量子限制发光中心     

GaAs/AlxGa1-xAs球形量子点中的电子结构

详细讨论了GaAs/Al_xGa_1-xAs球形量子点内的单电子束缚能级随量子点半径、Al组分以及外电场的变化规律,并计算了考虑量子点内外电子有效质量不同后对电子能级的修正. 另外,用解析和平面波展开两种方法对球形量子点内的电子能级进行了计算,并对计算结果做了比较,发现它们符合的很好. 结论和方法为量子点的研究和应用提供了有益的信息和指导. 关键词： 球形量子点 解析方法 平面波展开方法 有效质量     

LPCVD自组织生长Si纳米量子点的发光机制分析

采用低压化学气相沉积 (LPCVD)方法 ,通过纯SiH4气体的表面热分解反应 ,在SiO2 表面上自组织生长了半球状Si纳米量子点 ,在室温条件下实验研究了其光致发光 (PL)特性 ,考察了PL效率与峰值能量随Si纳米量子点尺寸的变化关系。结果指出 ,当Si纳米量子点高度hc<5nm时 ,其PL效率基本保持不变。而当hc>5nm时 ,PL效率则急剧下降。同时 ,PL峰值能量随hc 的减少而增大 ,并与 (l/hc) 2 成正比依赖关系。如当hc 从 5 5nm减小至 0 8nm时 ,其峰值能量从 1 2 8eV增加到 1 4 3eV ,出现了约 0 15eV的谱峰蓝移。我们用量子限制效应 界面发光中心复合发光模型解释了这一实验结果     

GaAs/AlxGa1-xAs球形量子点中的电子结构

详细讨论了GaAs/AlxGa1-xAs球形量子点内的单电子束缚能级随量子点半径、Al组分以及外电场的变化规律,并计算了考虑量子点内外电子有效质量不同后对电子能级的修正. 另外,用解析和平面波展开两种方法对球形量子点内的电子能级进行了计算,并对计算结果做了比较,发现它们符合的很好. 结论和方法为量子点的研究和应用提供了有益的信息和指导.     

尺寸分布对量子点激发态发光性质的影响

采用有效质量近似方法研究了量子点的激发态光致发光峰的展宽问题. 对尺寸不均匀分布下量子点各能级发光峰与平均尺寸量子点发光峰的能量偏差进行了计算，定性地描述了尺寸分布对量子点基态和激发态发光峰展宽的影响. 研究表明，量子点的高度、直径以及体积等不均匀分布使量子点具有不同的垂直、平面方向的量子束缚. 这两种量子限制的相互作用决定了量子点激发态发光峰的宽度相对于基态发光峰的大小. 在各种不同性质的尺寸分布下，量子点激发态发光峰的展宽有可能大于、等于或小于基态发光峰的展宽. 关键词： 量子点 尺寸分布 激发态     

纳米锗颗粒镶嵌薄膜的吸收光谱研究

用离子束溅射技术和热处理方法，制备出颗粒尺寸和镶嵌密度均可控制的高质量Ｇｅ－ＳｉＯ２纳米颗粒镶嵌薄膜，在室温下测量了不同粒度纳米锗颗粒镶嵌薄膜样品的吸收光谱，观测到在可见光区有较强的光吸收和吸收带边蓝移。研究表明：镶嵌在经缘介质薄膜中的纳米锗颗粒的能量带是量子化的，随着纳米锗粒子平均尺寸的减小，其吸收带隙增加，吸收带边蓝移的程序相应增大。     

Binding energy and diamagnetic susceptibility of an on-center hydrogenic donor impurity in a spherical quantum dot placed at the center of a cylindrical nano-wire

The binding energy and diamagnetic susceptibility of an on-center hydrogenic donor impurity in an InAs spherical quantum dot placed at the center of a GaAs cylindrical nano-wire have been investigated using finite element method in the framework of the effective mass approximation. The binding energy and diamagnetic susceptibility are calculated as a function of the dot radius, nano-wire radius and nano-wire height. The results show that as the dot radius increases (I) for a dot radius smaller than some critical value, the effect of the spherical confinement on the energy levels becomes negligible and the energies remain constant, for a dot radius larger than some specific value, the energy levels decrease (II) the ground and the first excited state binding energies increase, reach a maximum and then decrease (III) the ground state diamagnetic susceptibility increases, reach a maximum and then decreases (IV) the first excited state diamagnetic susceptibility increases, indicating two maxima and then decreases. The effects of the nano-wire dimensions on the binding energy and diamagnetic susceptibility have also been studied. We found that the binding energy and diamagnetic susceptibility decrease reach a minimum value and then increase as the nano-wire radius increases. Finally we found that as the height of the nano-wire increases the ground state binding energy decreases, reaches a minimum value and then increases but the first excited state binding energy decreases and reaches a constant value.     

Lateral electric field effects on quantum size confinement in cylindrical quantum dot under parabolic potential

Within the effective mass approximation, we investigated theoretically the ground-state energy of a single particle and the binding energy of the neutral donor impurity (D⁰) affected by a lateral electric field in a parabolic quantum dot (QD). The results show that the electron and the hole ground-state energy and the band to band transition energies shift to lower values (red shift) by increasing the field intensity. The quantum Stark shift (QSS) for the electron increases rapidly in the quasi spherical QD (QSQD) by increasing the lateral field, whereas for the hole it increases monotony. In the cylindrical QDs (CQDs), we found that the QSS for electron and hole increase monotonically. The quantum size, lateral electric field and impurity position effect on the binding energy of neutral donor (D⁰) is studied. Unexpected behavior of D⁰ in quantum well limit (QW), the binding energy of D⁰ is increasing (blue shift) with increasing QD radius R$R$ at the presence of a lateral electric field. It appears that for a fixed size of the QD, the off-center binding energy decreases when the impurity ion is displaced from the center to the QD borders, while it is shifted to lower energy with increasing the field.     

Electronic and optical properties of CdS/CdZnS nanocrystals

Cd1-x ZnxS nanocrystals are prepared by a co-precipitation method with different atomic fractions of Zn.The texture,structural transformation and optical properties with increasing x value in Cd1-x ZnxS are studied with scanning electron microscopy,electron diffraction patterning,and absorption spectra respectively.Quantum confinement in a strained CdS/Cd1-xZnxS related nanodot with various Zn content values is investigated theoretically.Binding energies on exciton bound CdS/CdxZn1-xS quantum dot are computed,with consideration of the internal electric field induced by the spontaneous and piezoelectric polarizations,and thereby the interband emission energy is calculated as a function of the dot radius.The optical band gap from the UV absorption spectrum is compared with the interband emission energy computed theoretically.Our results show that the average diameter of composite nanoparticles ranges from 3 nm to 6 nm.The X-ray diffraction pattern shows that all the peaks shift towards the higher diffracting angles with an increase in Zn content.The lattice constant gradually decreases as the Zn content increases.The strong absorption edge shifts towards the lower wavelength region and hence the band gap of the films increases as the Zn content increases.The values of the absorption edge are found to shift towards the shorter wave length region and hence the direct band gap energy varies from 2.5 eV for the CdS film and 3.5 eV for the ZnS film.Our numerical results are in good agreement with the experimental results.     

低压-MOCVD方法制备CdS-ZnS应变多量子阱

本文报道了用低压(LP)-MOCVD方法制备CdS-ZnS应变多量子阱结构.通过X-射线衍射谱证实了所制备的样品具有比较好的多层结构,并通过77K下的光致发光(PL)光谱,观测到了大的垒层对电子的限制效应及由大的应变引起的阱层带边变化所导致的发光峰蓝移.     

镶嵌在氢化氮化硅中纳米非晶硅粒子光吸收的模拟

采用量子限制效应模型对镶嵌有纳米非晶硅粒子的氢化氮化硅薄膜的光吸收进行了理论模拟,探讨了由吸收谱分析给出该结构薄膜光学参数的方法,并通过对不同氮含量样品的讨论给出了量子限制效应和纳米硅粒子表面的结构无序对薄膜光吸收特性的影响规律。分析结果表明,随氮含量的增加,薄膜有效光学带隙增大,该结果与薄膜中纳米硅粒子平均尺寸的减小引起的量子限制效应的增强相关,而小粒度纳米硅粒子比例增加所引入的较高微观结构无序度和较多缺陷将会导致薄膜低能吸收区吸收系数增加。     

Mechanisms of the oxidation of defect-free surfaces of carbon nanostructures: the influence of surface curvature

This work is concerned with reaction paths in the interaction of carbon defect-free nanostructures with different surface curvatures (graphene, tubulenes, and fullerene C₆₀) with atomic and molecular oxygen. The interaction energies of atoms were calculated by the density functional theory method using the basis set of plane waves and the VASP package. The potential surface of reactions with molecular oxygen was studied by the nudged elastic band method. The energy parameters of the reaction (released energy and barrier) strongly depended on the curvature of carbon structure surfaces. The interaction of atomic oxygen in the ground state with the surface of carbon nanostructures is an exothermic reaction. The barrier to the reaction with molecular oxygen (0.5–2.5 eV) decreases as the curvature of nanostructure surfaces increases. The calculation results are in agreement with the experimental data and other ab initio calculations.     

纤锌矿InGaN staggered量子阱中的激子态和光学性质

本文将基于有效质量近似下的变分法,理论研究了纤锌矿InGaN/GaN staggered量子阱中的激子态和光学性质.数值结果显示了InGaN量子阱中的量子尺寸和staggered受限垒对束缚于量子阱中的激子态和光学性质有着明显的影响.当阱宽增加时,量子受限效应减弱,激子结合能降低,带间发光波长增加.另一方面,当量子阱中staggered受限势增加时,量子受限效应增强,激子结合能升高,带间发光波长降低.本文的理论结果证明了可以通过调节staggered垒高和量子尺寸来调控纤锌矿InGaN staggered量子阱中的激子态和光学性质.     

纤锌矿InGaN staggered量子阱中的激子态和光学性质

本文将基于有效质量近似下的变分法,理论研究了纤锌矿InGaN/GaN staggered 量子阱中的激子态和光学性质。数值结果显示了InGaN量子阱中的量子尺寸和staggered受限垒对束缚于量子阱中的激子态和光学性质有着明显地影响。当阱宽增加时,量子受限效应减弱,激子结合能降低, 带间发光波长增加。另一方面,当量子阱中staggered受限势增加时,量子受限效应增强,激子结合能升高,带间发光波长降低。本文的理论结果证明了可以通过调节staggered垒高和量子尺寸来调控纤锌矿InGaN staggered 量子阱中的激子态和光学性质。     

Optical properties of ZnO nanoparticles synthesized by varying the sodium hydroxide to zinc acetate molar ratios using a Sol-Gel process

Material property dependence on the OH⁻/Zn²⁺ molar ratio of the precursor was investigated by varying the amount of NaOH during synthesis of ZnO. It was necessary to control the water content and temperature of the mixture to ensure the reproducibility. It was observed that the structural properties, particle size, photoluminescence intensity and wavelength of maximum intensity were influenced by the molar ratio of the precursor. The XRD spectra for ZnO nanoparticles show the entire peaks corresponding to the various planes of wurtzite ZnO, indicating a single phase. UV measurements show the absorption that comes from the ZnO nanoparticles in visible region. The absorption edge of these ZnO nanoparticles are shifted to higher energies and the determined band gap energies are blue shifted as the OH⁻/Zn² molar ration increases, due to the quantum confinement effects. The photoluminescence characterization of the ZnO nanostructures exhibited a broad emission band centred at green (600 nm) region for all molar ratios except for OH⁻/Zn²⁺ = 1.7 where a second blue emission around 468 nm was also observed. The photoluminescence properties of ZnO nanoparticles were largely determined by the size and surface properties of the nanoparticles.