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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.

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.

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 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.

Our Raman measurement indicates that the intensity of the peaks (510 and 645 cm(-1)) related to nitrogen concentration is enhanced in MgZnO compared with that in ZnO. Using first-principles band structure methods, we calculated the formation energy and transition energy level for nitrogen acceptor in ZnO and random MgxZn1-xO (with x=0.25) alloy. Our calculations show that the incorporation of nitrogen can be enhanced as Mg is alloyed into ZnO, which agrees with our experiments. The acceptor energy level deeper in the alloy ascribes to the downward shift of the valence-band maximum edge in the presence of magnesium. (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 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 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 electronic structures and electron g factors of InSb1-sNs and GaAs1-sNs nanowires and bulk material under the magnetic and electric fields are investigated by using the ten-band k.p model. The nitrogen doping has direct and indirect effects on the g factors. A giant g factor with absolute value larger than 900 is found in InSb1-sNs bulk material. A transverse electric field can increase the g factors, which has obviously asymmetric effects on the g factors in different directions. An electric field tunable zero g factor is found in GaAs1-sNs nanowires. (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.