Radius of electron-hole drops in silicon

The radius of electron-hole drops at nucleation threshold is investigated as a function of temperature in Si using a small shift of their main luminescence line due to their surface energy. For T > 10 K, experiment and theory are consistent if we take into account a sticking coefficient (～ 4%) at the drop surface. For T ? 10 K our data indicate that the drop size is certainly small, but the measured radii are not likely. This suggests that other effects should be considered, such as the drop curvature energy for example.     

外加电压对分子器件电子输运特性的影响：非线性输运性质

根据第一性原理计算了由外电场引起的分子的几何结构和电子结构的变化，并利用弹性格林函数的方法计算了分子器件的电输运特性，从而研究了外电场对1,4-苯二硫酚分子电子输运特性的影响。计算结果表明，对于前线分子轨道，能级的移动和分子末端格点的展开系数在低电压范围内随外电压基本成线性变化。外电场对分子器件的伏安特性有很明显的影响，特别是对电导曲线的形状。考虑电场后的理论结果与实验结果符合得较好。     

Single-electron tunneling and Coulomb blockade in carbon-based quantum dots

Single-electron tunneling (SET) and Coulomb blockade (CB) phenomena have been widely observed in nanoscaled electronics and have received intense attention around the world. In the past few years, we have studied SET in carbon nanotube fragments and fullerenes by applying the so-called “Orthodox” theory [28]. As outlined in this review article, we investigated the single-electron charging and discharging process via current-voltage characteristics, gate effect, and electronic structure-related factors. Because the investigated geometric structures are three-dimensionally confined, resulting in a discrete spectrum of energy levels resembling the property of quantum dots, we evidenced the CB and Coulomb staircases in these structures. These nanostructures are sufficiently small that introducing even a single electron is sufficient to dramatically change the transport properties as a result of the charging energy associated with this extra electron. We found that the Coulomb staircases occur in the I–V characteristics only when the width of the left barrier junction is smaller than that of the right barrier junction. In this case, the transmission coefficient of the emitter junction is larger than that of the collector junction; also, occupied levels enter the bias window, thereby enhancing the tunneling extensively.      

Ground-state properties of tubelike flexible polymers

In this work we investigate the structural properties of native states of a simple model for short flexible homopolymers, where the steric influence of monomeric side chains is effectively introduced by a thickness constraint. This geometric constraint is implemented through the concept of the global radius of curvature and affects the conformational topology of ground-state structures. A systematic analysis allows for a thickness-dependent classification of the dominant ground-state topologies. It turns out that helical structures, strands, rings, and coils are natural, intrinsic geometries of such tubelike objects.     

Systematics of nuclear matter and finite nuclei properties in a non-linear relativistic mean field approach

A phenomenological non-linear relativistic mean field approach is used to investigate primarily the properties of nuclear matter. The dimensionless parameters are adjusted using different empirical quantities which are discussed in detail: saturation conditions, the incompressibility parameter, symmetry energy and surface energy. Particular attention is paid to the cubic and quartic terms in the self-interaction part of the scalar field. The effective parameters are then used to study doubly magic finite nuclei in the Dirac-Hartree approximation. Different ground-state properties, binding energies, rms radii, density distributions, are then systematically analyzed and discussed. A remarkable agreement with experimental quantities is found and further possibilities are suggested.     

Elastic theory of defects in toroidal crystals

We report a comprehensive analysis of the ground-state properties of axisymmetric toroidal crystals based on the elastic theory of defects on curved substrates. The ground state is analyzed as a function of the aspect ratio of the torus, which provides a non-local measure of the underlying Gaussian curvature, and the ratio of the defect core energy to the Young modulus. Several structural features are discussed, including a spectacular example of curvature-driven amorphization in the limit of the aspect ratio approaching one. The outcome of the elastic theory is then compared with the results of a numerical study of a system of point-like particles constrained on the surface of a torus and interacting via a short-range potential. Electronic supplementary material  Supplementary material in the form of a pdf file available from the journal web page at and are accessible for authorised users.     

The symmetry energy in nuclei and in nuclear matter

We discuss to what extent information on ground-state properties of finite nuclei (energies and radii) can be used to obtain constraints on the symmetry energy in nuclear matter and its dependence on the density. The starting point is a generalized Weizs?cker formula for ground-state energies. In particular, effects from the Wigner energy and shell structure on the symmetry energy are investigated. Strong correlations in the parameter space prevent a clear isolation of the surface contribution. Use of neutron skin information improves the situation. The result of the analysis appears consistent with a rather soft density dependence of the symmetry energy in nuclear matter.     

Curvature effects on surface electron states in ballistic nanostructures

The curvature effect on the electronic states of a deformed cylindrical conducting surface of variable diameter is theoretically investigated. The quantum confinement of electrons normal to the curved surface results in an effective potential energy that affects the electronic structures of the system at low-energies. This suggests the possibility that ballistic transport of electrons in low-dimensional nanostructures can be controlled by inducing a local geometric deformation.     

折射等光程面与傍轴成像球面之间的关系

利用费马原理得到了两个齐明点之间折射等光程面的曲面方程,然后得到了折射等光程面顶点(即齐明点连线与折射面的交点)处的曲率半径表达式,它与球面傍轴成像公式具有完全相同的形式.这说明,傍轴成像中的球面与折射等光程面之间存在联系.分析发现,傍轴成像球面实际上就是对顶点处曲率半径等于该球面半径,并在顶点处与该球面相切的一系列折射等光程面的近似.     

环形狭缝腔阵列光学特性的研究

设计了一种六角密排的二维环形纳米腔阵列结构, 利用时域有限差分算法对该结构的光学特性进行了探究. 仿真结果表明, 在线性偏振光入射时, 环形腔内可以形成多重圆柱形表面等离激元谐振, 谐振波长的个数和大小与环形腔的结构参数相关. 根据透、反射光谱, 电场矢量的模式分布及截面电荷密度的分布, 谐振波长处形成圆柱形表面等离激元, 谐振波长处入射光能量大部分在环形腔内损耗, 此时反射率为极小值, 环形腔内的电场增强效应为极大值(光强增强可达1065倍). 谐振波长与环形腔的结构参数(狭缝内径、狭缝外径、膜厚、环境介质折射率、金属的材质)相关, 通过调节结构参数, 谐振波长在350–2000 nm范围内可调. 通过对比相同结构参数的单个环形腔和环形腔阵列的仿真结果, 周期排布对环形腔内的圆柱形表面等离激元吸收峰位置影响不明显. 该结构反射光谱对入射光电矢量偏振方向不敏感. 谐振波长的可调控性对于表面拉曼增强和表面等离激元共振传感器的设计与优化具有指导性意义, 且应用于折射率传感器时灵敏度可达1850 nm/RIU.     

Spin resonance transport properties of a single Au atom in S–Au–S junction and Au–Au–Au junction

The spin transport properties of S–Au–S junction and Au–Au–Au junction between Au nanowires are investigated with density functional theory and the non-equilibrium Green's function. We mainly focus on the spin resonance transport properties of the center Au atom. The breaking of chemical bonds between anchor atoms and center Au atom significantly influences their spin transmission characteristics. We find the 0.8 eV orbital energy shift between anchor S atoms and the center Au atom can well protect the spin state stored in the S–Au–S junction and efficiently extract its spin state to the current by spin resonance mechanism, while the spin interaction of itinerant electrons and the valence electron of the center Au atom in the Au–Au–Au junction can extract the current spin information into the center Au atom. Fermi energy drift and bias-dependent spin filtering properties of the Au–Au–Au junction may transform information between distance, bias,and electron spin. Those unique properties make them potential candidates for a logical nanocircuit.     

Analysis of junction temperatures for groups III–V semiconductor materials of light-emitting diodes

This study utilizes the Shockly equation and Fourier’s law with the optical, electrical and thermal properties of LEDs to predict the variation of the junction temperature with the injection current. It is shown that the relationship of the junction temperature with the injection current can be determined by the effective thermal conductivity, temperature coefficient of junction voltage, series resistance, integral constant (forward voltage at the initial forward current and junction temperature), ambient temperature and external quantum efficiency. The effective thermal conductivity, temperature coefficient of junction voltage, and series resistance are calculated from the material properties based on the structures of LEDs instead of measurements in this study. The junction temperature of AlGaInP/GaInP MQW red LED predicted from this study agrees with the available experimental data and the junction temperatures of GaInN UV LED and AlGaN UV LED calculated by this work are also consistent with these obtained from the emission peak shift method. The elevated temperatures of AlGaN and GaInN are larger than that of AlGaInP/GaInP MQW red LED due to the difference of the thermal conductivity for the LED substrate. This study also presents the effects of the parameters on the variation of the junction temperature with the injection current. The effective thermal conductivity and ambient temperature significantly affect the junction temperature of LEDs.     

Diffusion Monte Carlo analysis of the crossover from three to two dimensions for trapped Bose gases

We investigate the crossover from three to two dimensions for harmonically trapped hard-sphere Bose gases by varying the aspect ratio of the trapping potential. The diffusion Monte Carlo method is used to calculate both the ground-state energy and structural properties. The effect of trap anisotropy, interparticle interaction, and number of particles on the ground-state properties is discussed. Our results show that the minimum value of the aspect ratio at which the system reaches an asymptotic equilibrium distribution in the weakly confined direction decreases with increasing scattering length, while the minimum value of the aspect ratio at which the system enters the quasi-two-dimensional (2D) regime increases as both the scattering length and the number of particles increase. Additionally, the role played by particle correlations is proved to be more pronounced in the quasi-2D system than in the three-dimensional (3D) system by directly comparing the ground-state properties for the two cases.     

Analysis of fissionability data at high excitation energies

A level density formula that takes into account the smoothed volume, surface and curvature dependence of the single particle level density at the Fermi surface using the results of Balian and Bloch, is shown to be compatible with the level spacings found in neutron resonance data if complemented by a simple Ansatz for shell effects (due to Ignatyuk) and pairing effects. The three parameters involved, a scaling parameter, a shell damping energy and a pairing energy shift are compatible, respectively, with known nuclear radii, microscopic level density calculations and odd-even mass fluctuations. At excitation energies on the order of the neutron binding energy no evidence for an absolute level density problem or a different behaviour of level densities (collective contributions) for deformed nuclei as opposed to spherical nuclei is found. The proposed level density formula allows to calculate a priori macroscopic ratios of level densities, e.g. at the groundstate and at the saddle point, removing this important parameter from the analysis of fissionability data. As a first application, the fissionability of a number of actinide nuclei at excitation energies a few MeV above the fission barrier is analysed.     

The geometric potential of a double-frequency corrugated surface

For an electron confined to a surface reconstructed by double-frequency corrugations, we give the effective Hamiltonian by the formula of geometric influences, obtain an additive scalar potential induced by curvature that consists of attractive wells with different depth. The difference is generated by the multiple frequency of the double-frequency corrugation. Subsequently, we investigate the effects of geometric potential on the transmission probability, and find the resonant tunneling peaks becoming rapidly sharper and the transmission gaps being substantially widened with increasing the multiple frequency. As a potential application, double-frequency corrugations can be employed to select electrons with particular incident energy, as an electronic switch, which are more effective than a single-frequency ones.     

Quantum transport through STM-lifted single PTCDA molecules

Using a scanning tunneling microscope we have measured the quantum conductance through a PTCDA molecule for different configurations of the tip–molecule–surface junction. A peculiar conductance resonance arises at the Fermi level for certain tip to surface distances. We have relaxed the molecular junction coordinates and calculated transport by means of the Landauer/Keldysh approach. The zero bias transmission calculated for fixed tip positions in lateral dimensions but different tip–substrate distances show a clear shift and sharpening of the molecular chemisorption level on increasing the STM–surface distance, in agreement with experiment.     

Electron transport through curved two-dimensional quantum waveguide

This paper details the study of electron transport through a two-dimensional curved quantum waveguide. The curvature of the quantum waveguide is found to greatly affect the transport properties. It is shown that no evanescent mode exists when the inner radius of the curved part of the waveguide is zero. Also, this paper details how localized modes with energy below the Fermi energy can be formed in the curved part due to curvilinear effects. A series of Fano-resonance type dips of the transmission coefficient appear because of the presence of localized modes. Due to the quantum effect, the transmission coefficient and the traversal time increase nonlinearly with the curved angle θ₀${\theta }_0$. This nonlinear property is destroyed as the radius increases.     

Anomalously large contributions of vacancies and dislocations to Hall coefficient and thermoelectric power of copper films

Effect of vacancies and dislocations on Hall coefficient (R_H) and thermoelectric power (TEP) of copper films has been deduced from annealing behaviour of various transport properties. The large contributions of these defects may be attributed to variations in the density of hole-like states and/or the energy dependence of conductivity (at the Fermi surface), caused by changes in the extent and/or degree of curvature of the necks at Fermi surface.     

Si4团簇电子输运性质的第一性原理计算

采用密度泛函理论和非平衡格林函数相结合的方法对Si₄ 团簇与Au(100)电极空位相连的纳米结点的电子输运性质进行了理论模拟计算, 得到了纳米结点在不同距离下的几何结构、电子结构、电导、透射谱、电荷转移量; 讨论了当距离d_z=12.004 Å时纳米结点的电导、电流随电压的变化关系. 关键词： 密度泛函理论 非平衡格林函数 4团簇')" href="#">Si₄团簇 电子输运