Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution.

We present reaction free energy calculations using the adaptive buffered force mixing quantum mechanics/molecular mechanics (bf-QM/MM) method. The bf-QM/MM method combines nonadaptive electrostatic embedding QM/MM calculations with extended and reduced QM regions to calculate accurate forces on all atoms, which can be used in free energy calculation methods that require only the forces and not the energy. We calculate the free energy profiles of two reactions in aqueous solution: the nucleophilic substitution reaction of methyl chloride with a chloride anion and the deprotonation reaction of the tyrosine side chain. We validate the bf-QM/MM method against a full QM simulation, and show that it correctly reproduces both geometrical properties and free energy profiles of the QM model, while the electrostatic embedding QM/MM method using a static QM region comprising only the solute is unable to do so. The bf-QM/MM method is not explicitly dependent on the details of the QM and MM methods, so long as it is possible to compute QM forces in a small region and MM forces in the rest of the system, as in a conventional QM/MM calculation. It is simple, with only a few parameters needed to control the QM calculation sizes, and allows (but does not require) a varying and adapting QM region which is necessary for simulating solutions.

Origin of insulating behavior of the p-type LaAlO3/SrTiO3 interface: Polarization-induced asymmetric distribution of oxygen vacancies

It is revealed from first-principles calculations that polarization-induced asymmetric distribution of oxygen vacancies plays an important role in the insulating behavior at p-type LaAlO3/SrTiO3 interface. The formation energy of the oxygen vacancy (V-O) is much smaller than that at the surface of the LaAlO3 overlayer, causing all the carriers to be compensated by the spontaneously formed V-O's at the interface. In contrast, at an n-type interface, the formation energy of V-O is much higher than that at the surface, and the V-O's formed at the surface enhance the carrier density at the interface. This explains the puzzling behavior of why the p-type interface is always insulating but the n-type interface can be conducting.

Silicon-Based Asymmetric Add-Drop Microring Resonators with Ultra-Large Through-Port Extinctions

We theoretically simulate and experimentally demonstrate ultra-large through-port extinctions in silicon-based asymmetrically-coupled add-drop microring resonators (MRs). Through-port responses in an add-drop MR are analyzed by simulations and large extinctions are found when the MR is near-critically coupled. Accurate fabrication techniques are applied in producing a series of 20 mu m-radii add-drop microrings with drop-side gap-widths in slight differences. A through-port extinction of about 42.7 dB is measured in an MR with through-and drop-side gap-width to be respectively 280 nm and 295 nm. The large extinction suggests about a 20.5 dB improvement from the symmetrical add-drop MR of the same size and the through-side gap-width. The experimental results are finally compared with the post-fabrication simulations, which show a gap-width tolerance of > 30 nm for the through-port extinction enhancement.

Low threshold lasing of GaN-based vertical cavity surface emitting lasers with an asymmetric coupled quantum well active region

We have fabricated and characterized GaN-based vertical cavity surface emitting lasers (VCSELs) with a unique active region structure, in which three sets of InGaN asymmetric coupled quantum wells are placed in a half-wavelength (0.5 lambda) length. Lasing action was achieved under optical pumping at room temperature with a threshold pumping energy density of about 6.5 mJ/cm(2). The laser emitted a blue light at 449.5 nm with a narrow linewidth below 0.1 nm and had a high spontaneous emission factor of about 3.0x10(-2). The results indicate that this active region structure is useful in reducing the process difficulties and improving the threshold characteristics of GaN-based VCSELs.

Electronic energy levels in an asymmetric quantum-dots-in-a-well structure for infrared photodetectors

Theoretical calculation of electronic energy levels of an asymmetric InAs/InGaAS/GaAS quantum-dots-in-a-well (DWELL) structure for infrared photodetectors is performed in the framework of effective-mass envelope-function theory. Our calculated results show that the electronic energy levels in quantum dots (QDs) increase when the asymmetry increases and the ground state energy increases faster than the excited state energies. Furthermore, the results also show that the electronic energy levels in QDs decrease as the size of QDs and the width of quantum well (QW) in the asymmetric DWELL structure increase. Additionally, the effects of asymmetry, the size of QDs and the width of QW on the response peak of asymmetry DWELL photodetectors are also discussed.

Optical modulator based on a Si0.75Ge0.25/Si/Si0.5Ge0.5 asymmetric superlattice structure

An optical modulator is designed and fabricated based on a Si0.75Ge0.25/Si/Si0.5Ge0.5 asymmetrical superlattice structure. The device comprises a p-i-n diode made on the asymmetrical superlattice integrated with a 920-mu m-long Fabry-Perot (F-P) cavity. Parameters of the rib waveguide are designed to satisfy only the fundamental-TE mode transmission. Here, 65 and 40-pm red shifts of the peak resonant were measured under the applied bias of 2.5 and -32.0 V, respectively. The analysis shows that, besides the thermal-optical and plasma dispersion effects, the Pockels effect also contributes to such a peak shift. The corresponding calculated effective Pockels coefficient is about 0.158 pm/V.

Design and Fabrication of a Photonic Crystal Channel Drop Filter Based on an Asymmetric Silicon-on-Insulator Slab

We report on the design and fabrication of a photonic crystal (PC) channel drop filter based on an asymmetric silicon-on-insulator (SOI) slab. The filter is composed of two symmetric stick-shape micro-cavities between two single-line-defect (W1) waveguides in a triangular lattice, and the phase matching condition for the filter to improve the drop efficiency is satisfied by modifying the positions and radii of the air holes around the micro-cavities. A sample is then fabricated by using electron beam lithography (EBL) and inductively coupled plasma (ICP) etching processes. The measured 0 factor of the filter is about 1140, and the drop efficiency is estimated to be 73% +/- 5% by fitting the transmission spectrum.

Efficient hole transport in asymmetric coupled InGaN multiple quantum wells

InGaN based light emitting devices (LEDs) with asymmetric coupled quantum wells (AS-QWs) and conventional symmetric coupled quantum wells (CS-QWs) active structures were grown by metal-organic chemical vapor deposition technique. The LEDs with AS-QWs active region show improved light emission intensity and reduced forward voltage compared with LEDs with CS-QWs active region. Based on the electroluminescence measurements and the devices structure analysis, it can be concluded that these improvements are mainly attributed to the efficient hole tunneling through barriers and consequently the uniform distribution of carriers in the AS-QWs. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3254232]

Asymmetric quantum-confined Stark effects of hierarchical self-assembly of GaAs/AlxGa1-xAs quantum dots

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. (c) 2005 American Institute of Physics.

Level-oscillation-induced pump effect in a quantum dot with asymmetric constrictions

We have investigated the pump effect induced by the level oscillation in a quantum dot with asymmetric constrictions. The curve of pumped current versus the frequency of level oscillation undulates at zero temperature. The oscillation of the pumped current can be smeared by increasing the temperature and the coupling strength between the quantum dot and the leads. Either the temperature increase or the coupling strength enhancement can lead to a positive or negative effect on the pumped current, depending on the parameters of the quantum dot system. A larger level-oscillation magnitude results in a larger pumped current, especially in the low-frequency case. An analytical expression of the pumped current is obtained in the regime far from adiabatic. A convenient physical picture based on our analytic result is proposed, with which we can explain all the features of the pumped current curves.

An improved TM method for full two-port calibration of the asymmetric test fixtures

Three known standards, including at least one transmission standard, are normally required for the full two-port calibration of test fixtures. Based on the triple-through method, a new general-purpose calibration procedure using only one known reflection standard is proposed in this paper. The experimental results show that our method call provide a simple and accurate approach to fall two-port calibration of the asymmetric test fixtures. (c) 2005 Wiley Periodicals, Inc.

Electro-optic coefficients of Si0.75Ge0.25/Si/Si0.5Ge0.5 asymmetric superlattice measured by polarization-maintaining fiber-optic Mach-Zehnder interferometer

Ten-period 5.5 nm Si0.75Ge0.25/10.3 nm Si/2.5 nm Si0.5Ge0.5 trilayer asymmetric superlattice was prepared on Si (001) substrate by ultrahigh vacuum chemical vapor deposition at 500 degrees C. The stability of Mach-Zehnder interferometer was improved by utilizing polarization-maintaining fibers. According to the electro-optic responses of the superlattice with the light polarization along [110] and [-110], respectively, both electro-optic coefficients gamma(13) and gamma(63) of such asymmetric superlattice were measured. gamma(13) and gamma(63) are 2.4x10(-11) and 1.3x10(-11) cm/V, respectively, with the incident light wavelength at 1.55 mu m. (c) 2006 American Institute of Physics.

Strong in-plane optical anisotropy of asymmetric (001) quantum wells

It is well known that asymmetry in the (001) direction can induce in-plane optical anisotropy (IPOA) in (001) quantum wells (QWs). In this letter, asymmetry is introduced in (001) GaAs/AlGaAs QWs by inserting 1 ML (monolayer) of InAs or AlAs at interfaces. Strong IPOA, which is comparable to that in the InGaAs/InP QWs with no common atom, is observed in the asymmetric GaAs/AlGaAs QW by reflectance difference spectroscopy. (C) 2006 American Institute of Physics.