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We investigate the band structures and transport properties of a two-dimensional model of topological insulator, with a fractal edge or a fractal bulk. A fractal edge does not affect the robust transport even when the fractal pattern has reached the resolution of the atomic-scale, because the bulk is still well insulating against backscattering. On the other hand, a fractal bulk can support the robust transport only when the fractal resolution is much larger than a critical size. Smaller resolution of bulk fractal pattern will lead to remarkable backscattering and localization, due to strong couplings of opposite edge states on narrow sub-edges which appear almost everywhere in the fractal bulk.

Performance limits of tunnel field-effect transistors based on mono-layer transition metal dichalcogenides are investigated through numerical quantum mechanical simulations. The atomic mono-layer nature of the devices results in a much smaller natural length λ, leading to much larger electric field inside the tunneling diodes. As a result, the inter-band tunneling currents are found to be very high as long as ultra-thin high-k gate dielectric is possible. The highest on-state driving current is found to be close to 600 μA/μm at Vg = Vd = 0.5 V when 2 nm thin HfO2 layer is used for gate dielectric, outperforming most of the conventional semiconductor tunnel transistors. In the five simulated transition-metal dichalcogenides, mono-layer WSe2 based tunnel field-effect transistor shows the best potential. Deep analysis reveals that there is plenty room to further enhance the device performance by either geometry, alloy, or strain engineering on these mono-layer materials.

We perform a theoretical investigation on the two-phonon processes of the spin-flip and spin-conserving relaxation in quantum dots in the frame of the Huang-Rhys' lattice relaxation model. We find that the relaxation time of the spin-flip is two orders of magnitude longer than that of the spin-conserving, which is in agreement with previous experimental measurements. Moreover, the opposite variational trends of the relaxation time as a function of the energy separation for two-phonon processes are obtained in different temperature regime. The relaxation times display the oscillatory behaviors at the demarcation point with increasing magnetic field, where the energy separation matches the optical phonon energy and results in the optical phonon resonance. These results are useful in understanding the intraband levels' relaxation in quantum dots and could be helpful in designing photoelectric and spin-memory devices

We have presented a fully atomistic quantum mechanical simulation method on band-to-band tunneling (BTBT) field-effect transistors (FETs). Our simulation approach is based on the linear combination of bulk band method with empirical pseudopotentials, which is an atomist method beyond the effective-mass approximation or k.p perturbation method, and can be used to simulate real-size devices (∼105 atoms) efficiently (∼5 h on a few computational cores). Using this approach, we studied the InAs dual-gate BTBT FETs. The I-V characteristics from our approach agree very well with the tight-binding non-equilibrium Green's function results, yet our method costs much less computationally. In addition, we have studied ways to increase the tunneling current and analyzed the effects of different mechanisms for that purpose.

Energy distribution and angular distribution of the photoelectrons from InP photocathodes are investigated using a precise Monte Carlo model. It is found that Γ-valley electrons contribute to the first peak of the energy distribution curve, but the second peak is contributed by both Γ-valley and L-valley electrons rather than only L-valley electrons. L valley electrons are shown to have a smaller angular spread than Γ-valley electrons, which is attributed to the much higher potential energy of L-valley minimum. The further simulation indicates that the performance of InP photocathodes can be improved by increasing the hole concentration or decreasing the temperature, but the activation layer thickness variation only has very slight influence on either energy or angular distribution.

We demonstrate in this work controllable synthesis of cubic InN nanocrystals` through Mn doping. We show that the pristine nanocrystal has the wurtzite structure, but can be converted into the zinc-blende (ZB) structure when it is doped with Mn. Our first-principles calculations show that the phase transition is caused by the stronger p-d coupling between the host p valence state and the impurity d level in the ZB structure, which makes the hole generation in the ZB structure easier. Quantum confinement in the nanocrystals further enhanced this effect. This observation lays an important foundation for defects control of crystal phases.

Here, we demonstrate self-powered ultraviolet photodetectors that are capable of generating opposite current flow when illuminated at different wavelengths. The photodetectors are composed of n-ZnO/Polyaniline (PANI) p-n and PANI/ZnGa2O4 type-II heterojunctions and operate without any need for external power source. Devices display superior stability in ambient conditions within months. Results provide opportunities for developing devices for optical recognition.

We investigate the interplay between the edge and bulk states, induced by the Rashba spin-orbit coupling, in a zigzag silicene nanoribbon in the presence of an external electric field. The interplay can be divided into two kinds, one is the interplay between the edge and bulk states with opposite velocities, and the other is that with the same velocity direction. The former can open small direct spin-dependent subgaps. A spin-polarized current can be generated in the nanoribbon as the Fermi energy is in the subgaps. While the later can give rise to the spin precession in the nanoribbon. Therefore, the zigzag silicene nanoribbon can be used as an efficient spin filter and spin modulation device., Comment: 5 pages, 4 figures

We studied the electronic properties of a two-dimensional (2D) rectangular symmetrical semiconductor quantum dots (QD) lattice and found a type of tunable Dirac cone structure in its energy spectrum by using tight-binding method. We show that, by tuning the parameters of the QD lattice, the energy gap could be closed and form the Dirac cone. A phase diagram of transition from the gap opening to the gapless state is also obtained. Furthermore, we found the Dirac cone is anisotropic, implying direction-dependent electronic properties and conductivities. These findings may be useful for the development and application of high-speed semiconductor QD devices.

First principles calculations and special quasirandom structure approach have been used to study the origin of the unintentional high and constant background electron density observed in InxGa1−xN alloys. Our results show that the formation energy of nitrogen vacancy (VN) surprisingly becomes nearly constant for alloys with relatively high In concentration. In strong contrast, the formation energy of hydrogenated nitrogen vacancy (HN) or interstitial hydrogen (Hi) monotonically decreases as x increases, indicating that neither HN nor Hi, but VN is the main sources of the experiment observed high and constant electron density in the alloys. The underlying mechanism is discussed.

Using first-principles calculations and analysis, we show that to create shallow n-type dopants in oxides, anion site doping is preferred for more covalent oxides such as SnO2 and cation site doping is preferred for more ionic oxides such as ZnO. This is because for more ionic oxides, the conduction band minimum (CBM) state actually contains a considerable amount of O 3s orbitals, thus anion site doping can cause large perturbation on the CBM and consequently produces deeper donor levels. We also show that whether it is cation site doping or anion site doping, the oxygen-poor condition should always be used.

We theoretically demonstrate that the energy gaps of graphene quantum dots (GQDs) can be easily tuned by applying opposite electrostatic potentials to the two equally divided parts of them. This control of energy gaps by such an external electrostatic potential can be realized in various sizes or shapes of GQDs. We propose that the physical origin of the gap tunability is the delicate coupling between the two parts of GQDs with opposite electrostatic gate potentials. Our findings are quite useful for the application of GQDs to the electronic devices and photovoltaic devices.

The magnetic and spin transport properties of asymmetrically hydrogenated zigzag graphene nanoribbon homojunction are studied from first-principles calculations. Due to the energy gain obtained from super-exchange interaction, antiferromagnetic coupling is preferred in the homojunction, which makes it a natural not gate in logic operations. Moreover, the homojunction exhibits intrinsic spin filtering effect without the need of doping. It can serve as a spin filter for spin-unpolarized current and as a rectifier for fully spin-polarized current. These characters are related to the overlaps between the electronic states of the electrodes under different bias voltages.

We propose a scanning tunneling microscopy Aharonov-Bohm (AB) interferometer on the surface of a topological insulator (TI) to probe the crossover from analogous weak antilocalization (WAL) to weak localization (WL) phenomenon via the AB oscillations in spin-resolved local density of states (LDOS). Based on our analytical and numerical results, we show that with increasing the energy gap of TI surface states, the $\Phi_{0}/2$=$hc/2e$ periodic AB oscillations in spin-resolved LDOS gradually transit into the $\Phi_{0}$ periodic oscillations., Comment: 4.2 APL pages, 2 figures

We study Aharonov-Bohm (AB) oscillations in the local density of states (LDOS) for topological insulator (TI) and conventional metal Au(111) surfaces with spin-orbit interaction, which can be probed by spin-polarized scanning tunneling microscopy. We show that the spacial AB oscillatory period in the total LDOS is a flux quantum $\Phi_{0}\mathtt{=}hc/e$ (weak localization) in both systems. Remarkably, an analogous weak antilocalization with $\Phi_{0}/2$ periodic spacial AB oscillations in spin components of LDOS for TI surface is observed, while it is absent in Au(111)., Comment: 4 APL pages, 3 figures

A general partial-wave multiple scattering theory for scattering from cylindrically symmetric potentials on a topological insulator (TI) surface is developed. As an application, the cross sections for a single scatterer and two scatterers are discussed. We find that the symmetry of differential cross section is reduced and the backscattering is allowed for massive Dirac fermions on gapped TI surface. Remarkably, a sharp resonance peak at the band edge of the gapped TI is found in the total cross section $\Lambda_{tot}$, which may offer a useful way to determine the gap (as well as the effective mass of quasiparticles) on TI surface. We show that the interference effect is obvious in cross sections during the quasiparticle scattering between the scatterer pair, and additional resonance peaks are introduced in $\Lambda_{tot}$ when the higher partial waves are taken into account., Comment: 10 pages, 3 figures

We have investigated the origin of antiferromagnetism of CoO in the rocksalt structure using spin-polarized density functional theory calculations. We find that in the rocksalt structure, the superexchange interaction between the occupied and unoccupied eg states plays the dominant role, which leads to an antiferromagnetic ground state, but the system also has a strong direct exchange interaction between the partially occupied minority spin t2g states that leads to the unusual situation that the ferromagnetic phase is more stable than most antiferromagnetic configurations.

The electronic structure and optical gain of wurtzite ZnO nanowires are investigated in the framework of effective-mass envelope-function theory. We found that as the elliptical aspect ratio e increases to be larger than a critical value, the hole ground states may change from optically dark to optically bright. The optical gain of ZnO nanowires increases as the hole density increases. For elliptical wire with large e, the y-polarized mode gain can be several thousand cm(-1), while the x-poiarized mode gain may be 26 times smaller than the former, so they can be used as ultraviolet linearly polarized lasers. (C) 2008 American Institute of Physics.

The Rashba spin splitting of the minibands of coupled InAs/GaAs pyramid quantum dots is investigated using the k center dot p method and valence force field model. The Rashba splitting of the two dimensional miniband in the lateral directions is found due to the structure inversion asymmetry in the vertical direction while the miniband in the vertical direction has no Rashba spin splitting. As the space between dots increases, the Rashba coefficients decrease and the conduction-band effective mass increases. This Rashba spin splitting of the minibands will significantly affect the spin transport properties between quantum dots. (C) 2008 American Institute of Physics.

The electronic states of a hydrogenic donor impurity in GaAs∕GaAlAs quantum wells are investigated theoretically in the framework of effective-mass envelope function theory, including the effect of Rashba spin-orbit coupling. The splits of electron energy levels are calculated. The results show that (1) the split energy of the excited state is larger than that of the ground state; (2) the split energy peak appears as the GaAs well width increases from zero; and (3) the maximum split energy reaches about 1.6meV. Our results are useful for the application of Rashba spin-orbit coupling to photoelectric devices.

The center-of-mass motion of quasi-two-dimensional excitons with spin-orbit coupling is calculated within the framework of effective mass theory. The results indicate that the spin-orbit coupling will induce a controllable bright-to-dark transition in a quasi-two-dimensional exciton system. This procedure can work as a way to increase the lifetime of excitons.

The electronic structure and Zeeman splittings of wurtzite Cd1-xMnxSe quantum spheres are studied using the k center dot p method and mean-field model. It is interesting to find that the Zeeman splittings of some hole states in quantum spheres are highly anisotropic due to the spin-orbit coupling and wurtzite crystal structure. The anisotropy of the Zeeman splittings of hole ground states in large dots is large, while that in small dot is small because the hole ground states vary with radius. An external electrical field can change the Zeeman splitting significantly, and tune the g factor from nearly 0 to about 100.

The electronic structures of N quantum dot molecules (QDMs) are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels are calculated. In the calculations, the effects of finite offset and valence-band mixing are taken into account. The theoretical method can be used to calculate the electronic structures of any QDM. The results show that (1) electronic energy levels decrease monotonically and the energy difference between the N QDMs decreases as the quantum dot (QD) radius increases; (2) the electron energy level is lower and quantum confinement is smaller for the larger N QDM; (3) the hole ground state energy level is lower for the one dot QDM than N (greater 1) QDMs if the QD radius is larger than about 5nm due to the valence-band mixing. The results are useful for the application of the N QDM to photoelectric devices.

Using the first-principles band-structure method and the special quasirandom structures approach, the authors have investigated the band structure of random AlxInyGa1-x-yN quaternary alloys. They show that the wave functions of the band edge states are more localized on the InN sites. Consequently, the photoluminescence transition intensity in the alloy is higher than that in GaN. The valence band maximum state of the quaternary alloy is also higher than GaN with the same band gap, indicating that the alloy can be doped more easily as p-type. (c) 2007 American Institute of Physics.

The center-of-mass motion of a quasi-two-dimensional exciton with spin-orbit coupling (SOC) in the presence of a perpendicular electric field is calculated by perturbation theory. The results indicate that a quasi-two-dimensional exciton with SOC can exhibit the spin Hall effect (SHE), which is similar to two-dimensional electrons and holes. A likely way to establish exciton SHE in experiments and a possible phase transition from dark to bright state driven by SOC are suggested.

The Curie temperature of diluted magnetic semiconductor (DMS) nanowires and nanoslabs is investigated using the mean-field model. The Curie temperature in DMS nanowires can be much larger than that in corresponding bulk material due to the density of states of one-dimensional quantum wires, and when only one conduction subband is filled, the Curie temperature is inversely proportional to the carrier density. The T-C in DMS nanoslabs is dependent on the carrier density through the number of the occupied subbands. A transverse electric field can change the DMS nanowires from the paramagnet to ferromagnet, or vice versae. (c) 2007 American Institute of Physics.

The atomistic pseudopotential quantum mechanical calculations for million atom nanosized metal-oxide-semiconductor field-effect transistors (MOSFETs) are presented. When compared with semiclassical Thomas-Fermi simulation results, there are significant differences in I-V curve, electron threshold voltage, and gate capacitance. In many aspects, the quantum mechanical effects exacerbate the problems encountered during device minimization, and it also presents different mechanisms in controlling the behaviors of a nanometer device than the classical one.

By comparing the results of some well-controlled calculation methods, we analyze the relative importance of bulk band structure, multi-bulk-band coupling, and boundary conditions in determining colloidal quantum dot conduction band eigenenergies. We find that while the bulk band structure and correct boundary conditions are important, the effects of multi-bulk-band coupling are small.

Quantum-confined Stark effects in GaAs∕AlxGa1−xAs self-assembled quantum dots are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels and optical transition energies are calculated in the presence of an electric field in different directions. In our calculation, the effect of finite offset, valence-band mixing, the effects due to the different effective masses of electrons and holes in different regions, and the real quantum dot structures are all taken into account. The results show that the electron and hole energy levels and the optical transition energies can cause blueshifts when the electric field is applied along the opposite to the growth direction. Our calculated results are useful for the application of hierarchical self-assembly of GaAs∕AlxGa1−xAs quantum dots to photoelectric devices.