半导体纳米结构物理性质的理论研究——2004年国家自然科学二等奖获奖项目介绍

半导体纳米结构是纳米材料的一个重要组成部分,纳米结构的电子和光子器件将成为下一代微电子和光电子器件的核心.半导体纳米结构有多种多样,如自组织量子点、纳米晶体、硅团簇、量子结构等,它们可以制成各种纳米电子学器件.根据以上几类半导体纳米结构,文章介绍的获奖项目提出了研究半导体纳米结构电子结构的四个理论,并利用这些理论研究了它们的电子态和物理性质,发现了许多新的效应.这些理论包括：一维量子波导理论、孤立量子线、量子点的有效质量理论、异质结构的空穴有效质量理论、经验赝势同质结模型.专著《半导体超晶格物理》全面系统地介绍了超晶格物理的概念、原理、理论和实验结果,主要总结了获奖项目参加者所在的研究组在超晶格物理研究方面所取得的成果.     

石墨烷纳米条带阵列中的近自由电子态

基于第一性原理计算,在石墨烷纳米条带阵列中找到类似于石墨烯纳米条带阵列的两种近自由电子态. 研究了电子掺杂对这些近自由电子态的影响,发现有可能通过掺杂打开一条真空中的输运通道.     

应变异质外延生长中的自组织纳米结构

具有纳米尺度的三维岛的阵列能在有应变的外延生长薄膜上自组织生长，包括反量子点和量子分子在内的其他结构在合适的生长或退火条件下也被观测到。讨论了有关这些纳米结构自组织生长的动力学蒙特卡罗模拟计算中的最新进展。     

含氮-空位缺陷锯齿状石墨烯纳米条带中负微分电阻和自旋过滤效应

采用第一性原理和非平衡格林函数方法,系统研究了含氮空位缺陷锯齿状石墨烯纳米条带的自旋极化输运特性．理论计算结果表明边界非对称的这类石墨纳米条带的基态具有铁磁性,由其构建的分子结中负微分电阻效应具有鲁棒性,是电极局域的态密度及依赖偏压的散射区-电极耦合作用结果．此外,在特定偏压区域还观察到几乎完美的自旋过滤效应．     

L型石墨纳米结的热输运

利用非平衡格林函数方法研究了由半无限长扶手椅型和锯齿型边界石墨纳米带连接而成的L型石墨纳米结的热输运性质.结果表明,L型石墨纳米结的热导依赖于L型石墨纳米结的夹角和石墨纳米带的宽度.在L型石墨纳米结的夹角从30°增加到90°再增加到150°过程中,其热导显著增大.夹角为90°的L型石墨纳米结的热导随着扶手椅型纳米带宽度增加时,在低温区热导随着宽度的增大而降低,在高温区热导随宽度的增大而升高.对于夹角为150°的L型石墨纳米结,其热导无论是在低温区还是在高温区都随着锯齿型纳米带宽度的增加而降低.利用声子透射谱对这些热输运现象进行了合理的解释.研究结果阐明了不同L型石墨纳米结中的热输运机理,为设计基于石墨纳米结的热输运器件提供了重要的物理模型和理论依据. 关键词： 石墨纳米结 热输运 热导     

氢化与非氢化石墨烯纳米条带的密度泛函研究

基于密度泛函理论的第一性原理计算方法,研究了宽度N=8的边缘氢化和非氢化条带的结构和电子性质. 研究表明,扶手形无氢化石墨纳米条带的边缘碳原子是以三重键相互结合,它在边缘的成键强度比氢化时要高,具有更强的化学活性,可作为纳米化学传感器的基础材料. 能带结构计算表明,无论是扶手形条带还是锯齿形条带,它们都是具有带隙的半导体,且无氢化条带的带隙要比氢化的条带带隙宽度大,氢化对于条带的电子性质具有显著修饰作用. 通过锯齿形石墨纳米条带顺磁性、铁磁性和反铁磁性的计算,发现反铁磁的状态最稳定,并且边缘磁性最强,这有利于条带在自旋电子器件中的应用. 关键词： 石墨纳米条带 成键机理 电子结构 自旋分布     

应变异质外延生长中的自组织纳米结构

具有纳米尺度的三维岛的阵列能在有应变的外延生长薄膜上自组织生长,包括反量子点和量子分子在内的其他结构在合适的生长或退火条件下也被观测到.　讨论了有关这些纳米结构自组织生长的动力学蒙特卡罗模拟计算中的最新进展.     

半导体纳米结构中的库仑阻塞现象

库仑阻塞效应是近年来固体物理中的研究热点之一，扼要介绍了金属 隧道结及 体量子点中的库仑阻塞现象的基本特性，库仑阻塞与电子态尺寸量子化之间的相互影响，量子点旋转门器件（QDTS）的原理和其他潜在的应用前景。     

One and Two Photon Excitation of Radiofrequency Trapped Ca+

射频囚禁离子被广泛应用于量子信息和冷分子制备. 对于从单个离子到10^6个离子不等的样品,这些原子的内能和外能可以被控制到非常高的精度. 重点讨论了利用射频囚禁的Ca+来作为频率计量的标准方法.     

硅量子点的形状及其弯曲表面效应

硅量子点的弯曲表面引起系统的对称性破缺, 致使某些表面键合在能带的带隙中形成局域电子态.计算结果表明:硅量子点的表面曲率不同形成的表面键合结合能和电子态分布明显不同. 例如, Si–O–Si桥键在曲率较大的表面键合能够在带隙中形成局域能级, 而在硅量子点曲率较小的近平台表面上键合不会形成任何局域态, 但此时的键合结合能较低. 用弯曲表面效应(CS)可以解释较小硅量子点的光致荧光光谱的红移现象. CS效应揭示了纳米物理中又一奇妙的特性. 实验证实, CS效应在带隙中形成的局域能级可以激活硅量子点发光. 关键词： 硅量子点 弯曲表面效应 表面键合 局域能级     

Resonant transport and quantum bound states in Z-shaped graphene nanoribbons

We study the transport properties of a Z-shaped graphene nanoribbon (GNR). It is found that the quasibound states in the Z-shaped junction induce resonant peaks around the Dirac point in the conductance profile. The resonant transmission via the quantum bound state is very sensitive to the size of the junction. The number and also the lifetimes of the quasibound states increase with the size of the Z-shaped junction. Long lifetime bound states which do not induce obvious resonant peaks exist in the junction with a wider or longer zigzag edged GNR. The resonant characteristics of the Z-shaped GNR can be tuned by the variation of the geometrical size.     

Ground State Transitions of Four-Electron Quantum Dots in Zero Magnetic Field

In this paper, we study four electrons confined in a parabolic quantum dot in the absence of magnetic field, by the exact diagonalization method. The ground-state electronic structures and orbital and spin angular momenta transitions as a function of the confined strength are investigated. We find that the confinement may cause accidental degeneracies between levels with different low-lying states and the inversion of the energy values. The present results are useful to understand the optical properties and internal electron-electron correlations of quantum dot materials.     

External electric field effects on the electronic and hydrogenic impurity states in ellipsoidal and semi-ellipsoidal quantum dots

In the effective mass approximation, energy eigenvalues of an electron confined in ellipsoidal and semi-ellipsoidal quantum dots, with and without hydrogenic impurity, under the influence of an external electric field have been investigated, using the matrix diagonalization method. The lower-laying states of the electron as functions of the electric field strength, the dot size and its geometry are calculated. Our results show that the electronic states are strongly affected by the applied electric field, the size and the geometry of the dot.     

Spatially resolved manipulation of single electrons in quantum dots using a scanned probe

The scanning metallic tip of a scanning force microscope was coupled capacitively to electrons confined in a lithographically defined gate-tunable quantum dot at a temperature of 300 mK. Single electrons were made to hop on or off the dot by moving the tip or by changing the tip bias voltage owing to the Coulomb-blockade effect. Spatial images of conductance resonances map the interaction potential between the tip and individual electronic quantum dot states. Under certain conditions this interaction is found to contain a tip-voltage induced and a tip-voltage-independent contribution.     

Quantum size effects of CO reactivity on metallic quantum dots

We study the reactivity of a metallic quantum dot when exposed to a gas phase CO molecule. First, we perform a Newns-Anderson model calculation in which the valence electrons of the quantum dot are confined by a finite potential well and the molecule is characterized by its lowest unoccupied molecular orbital in the gas phase. A pronounced quantum size effect regarding the charge transfer between the quantum dot and molecule is observed. We then perform a first-principles calculation for a selected size interval. The quantum dot is described within the jellium model and the molecule by pseudopotentials. Our results show that the charge transfer between the quantum dot and the molecule depends critically on the size of the quantum dot, and that this dependence is intimately connected with the electronic structure. The key factor for charge transfer is the presence of states with the symmetry of the chemically active molecular orbital at the Fermi level.     

Electronic Structure of Helium Atom in a Quantum Dot

Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method.To be specific,precise energy eigenvalues of bound 1sns(~1S~e)(n=1-6)states and the resonance parameters i.e.positions and widths of~lS~e states due to 2sns(n=2-5)and 2pnp(n=2-5)configurations of confined helium below N=2 ionization threshold of He~+have been estimated.The two-parameter(Depth and Width)finite oscillator potential is used to represent the confining potential due to the quantum dot.It has been explicitly demonstrated that the electronic structural properties become sensitive functions of the dot size.It is observed from the calculations of ionization potential that the stability of an impurity ion within a quantum dot may be manipulated by varying the confinement parameters.A possibility of controlling the autoionization lifetime of doubly excited states of two-electron ions by tuning the width of the quantum cavity is also discussed here.     

Electron–phonon interaction in CdS/ZnS quantum dot

Electron–phonon effects on the two first electronic states in both CdS and GaAs quantum dots are investigated. Both confined longitudinal optical (LO) and surface optical (SO) phonons are considered. We use the intermediate-type variational approach. We find that, shifts caused by phonon contribution on electronic energies are more significant for CdS quantum dot. We find, also, that, contrary to GaAs based quantum dots, we shouldn’t neglect the SO phonon contribution for CdS based ones, especially for small dots.     

Nonequilibrium Electron Transport Through a Quantum Dot from Kubo Formula

Based on the Kubo formula for an electron tunneling junction, we revisit the nonequilibrium transport properties through a quantum dot. Since the Fermi level of the quantum dot is set by the conduction electrons of the leads, we calculate the electron current from the left side by assuming the quantum dot coupled to the right lead as another side of the tunneling junction, and the other way round is used to calculate the current from the right side. By symmetrizing these two currents, an effective local density states on the dot can be obtained, and is discussed at high and low temperatures, respectively.     

Recovering pure states in two-state quantum systems

In this work, we study the loss and recovery of pure states (i.e., coherence) in two-state molecules and quantum dots. The molecules of two electronic states and a one-dimensional nuclear vibration are modeled by a quantum–classical dynamical model. According to the simulations, pure states of a two-state molecule can be restored by the excitation of the nuclear vibration by a well-defined electromagnetic field. In the case of a quantum dot, pure states can be regained through the modulation of the energy levels through the application of a proper bias voltage on the dot.     

Bound states of Dirac electrons in a graphene-based magnetic quantum dot

We investigate the magnetically confined states of the massless Dirac fermions in a graphene quantum dot formed by the inhomogeneous distributions of the magnetic fields inside and outside the dot. The calculated energy spectrum exhibits quite different features with and without the magnetic field inside the dot. It is found that the degeneracy of the relativistic Landau level with negative angular momenta can be lifted, and this degeneracy breaking can be modulated by the magnetic field inside the dot. Moreover, such a system can form the strongly localized states within the dot and along its boundary, especially with the magnetic field inside the dot.