• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.797-801
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• 2003

One of the largest challenges for quantum chemistry today is to obtain accurate results for large complex molecular systems, and a variety of approaches have been proposed recently toward this goal. We have developed the ONIOM method, an onion skin-like multi-level method, combining different levels of quantum chemical methods as well as molecular mechanics method. We have been applying the method to many different large systems, including thermochemistry, homogeneous catalysis, stereoselectivity in organic synthesis, solution chemistry, fullerenes and nanochemistry, and biomolecular systems. The method has recently been combined with the polarizable continuum model (ONIOM-PCM), and was also extended for molecular dynamics simulation of solution (ONIOM-XS). In the present article the recent progress in various applications of ONIOM and other electronic structure methods to problems of homogeneous catalyses and nanochemistry is reviewed. Topics include 1. bond energies in large molecular systems, 2. organometallic reactions and homogeneous catalysis, 3. structure, reactivity and bond energies of large organic molecules including fullerenes and nanotubes, and 4. biomolecular structure and enzymatic reaction mechanisms.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.3
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• pp.319-322
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• 2004

ZnO nanostructures were formed on a Si substrate by off-axis pulsed laser deposition(PLD) system in which a substrate plane was tilted toward a plume propagation direction. Atomic force microscopy (AFM) showed islands of 20∼40 nm width. From the x-ray diffraction (XRD) pattern exhibiting only (002) ZnO peak, the islands observed in AFM image were found to well crystallized. Optical bandgap enlargement from 3.26 eV to 3.35 and 3.47 eV due to the quantum size effect of ZnO nanostructures were observed by Photoluminescence (PL) at room temperature.

• Journal of the Optical Society of Korea
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• v.12 no.1
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• pp.42-48
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• 2008

The relative intensity noise (RIN) characteristics in 405 nm blue laser diodes grown on wurtzite AlGaInN multiple quantum well structures were investigated using the rate equations with the quantum Langevin noise model. The device parameters were extracted from the optical gain properties of the MQW active region using the self-consistent numerical method developed for calculating the multiband Hamiltonian in the strained wurtzite crystal. These methods have been applied to laser diodes for various conditions including the external feedback and the high frequency current injection.

• Journal of the Microelectronics and Packaging Society
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• v.10 no.3
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• pp.83-88
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• 2003

The optoelectronic characteristics of semiconducto-atomic superlattice as a function of deposition temperature and annealing conditions have been studied. The nanocrystalline silicon/adsorbed oxygen superlattice formed by molecular beam epitaxy(MBE) system. As an experimental result, the superlattice with multilayer Si-O structure showed a stable photoluminescence(PL) and good insulating behavior with high breakdown voltage. This is very useful promise for Si-based optoelectronics and quantum devices as well as for the replacement of silicon-on-insulator (SOI) in ultra-high speed and lower power CMOS devices in the future, and it can be directly integrated with silicon ULSI processing.

• Journal of the Korean Institute of Telematics and Electronics A
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• v.32A no.4
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• pp.47-56
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• 1995

In this paper the model of the MQE-IMD-based neural trigger circuit is improved, where MQW-IMD is a new semiconductor device proposed and experimentally demonstrated by the author for the hardware implementation of the neural networks. The electron energy of AlXGa1-XAsbarrier is calculated by Ensemble Monte Carlo simulation according to the variation of Al mole fraction x and the applied electric field, whtich had been roughly estimated in the previous paper because of the difficulty to get the data. And in the consideration of the tunneling of the confined electrons within the quantum well the accuracy of the impact ionization rate is enhaned. Finally, the dependance of the frequency of pulse-train on the number of quantum wells can be calculated by modelling the effect of the distance of the induced positive charge from the cathode on the electric field at the cathode.

• Journal of the Institute of Electronics Engineers of Korea SD
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• v.41 no.4
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• pp.49-55
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• 2004

This paper describes a 1550 nm multichannel source using Quatemary/quatemary multiple quantum well (MQW) InGaAsP/InGaAsP quantum confined Stark effect (QCSE) tuning for dense wavelength division multiplex (DWDM) systems with 140 ㎓ channel spacing and 32 nm channel selection bandwidth.

• Bulletin of the Korean Chemical Society
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• v.31 no.9
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• pp.2633-2636
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• 2010

3-Acetyl-5-benzoyl-6-methyl-2-phenyl-4H-pyran-4-one has been subjected to condensation with a series of primary amines (ethylamine - octylamine) to clarify the proposed mechanism in our previous study. The reactions of the shorter amines of the series (ethylamine - butylamine) yielded unsymmetric pyridinone products, whereas the other amines (pentylamine - octylamine) yielded symmetrical pyridinones. The starting material and the products as well as the intermediates have been subjected to theoretical analysis by quantum chemical calculations at B3LYP/6-31G(d,p) level, which provided supporting data for the experimental findings.

• Journal of the Korean Applied Science and Technology
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• v.22 no.4
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• pp.299-305
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• 2005

In this study, we designed color of tunable and high efficient organic materials using the quantum dynamics and the semi-empirical calculation, and applied this results to the fabrication of organic light-emitting diodes. Also we optimized the molecular structure of phosphorescent materials and the energy transfer from a host to a dye which makes organic light-emitting diodes improve. Using quantum dynamics method, the molecular structures of ligand only and the whole metal chelate were optimized, and these energy levels were calculated. From this test results, we could understand the emission mechanism of phosphors with various ligands as well as design the proper ligands reducing the T-T annihilation and the carrier lifetime. We also could design ligands with various colors using this test method.

• 한국정보디스플레이학회:학술대회논문집
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• 2000.01a
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• pp.125-126
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• 2000

We report the use of fluorene based copolymers containing quinoline(POF66, PIF66) and pyridine(PFPV) units as electron transporting polymers for multi-layered LEDs. Double-layer device structure combining PIF66 as electron-transporting layer with the emissive MEHPPV showed a maximum quantum efficiency of 0.03%, which is 30 fold increased compared with ITO/MEHPPV/Al single-layer device. PFPV layer increased the quantum efficiency up to 0.1% in the device structure of ITO/(P-3:PVK)/PFPV/Al. The ETL with the electron deficient moiety improved the LED performance by the characteristics of electron transporting as well as hole blocking between emissive layer and metal cathode.

• Electronics and Telecommunications Trends
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• v.3 no.4
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• pp.3-12
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• 1988

Epilayer growing process has been recognized as a key technology for successful GaAs based devices and integrations. These may include HEMT, multiple quantum well structures, band gap engineering, and quantum confinement heterostructures. The fabrication of epilayers in these devices must meet very stringent requirements in terms of crystallinity, composition, film thickness and interface quality. In particular, the quality of interfaces is getting more important because the film thickness, and flatness, roughness and stability at interface of ultrathin films cause critical effects on the device performance. This article reviews the current status of modern epitaxial techniques which have been developed in the last few years. First, the new techniques PLE, GI, MEE, TSL based on MBE technique will be reviewed and their technical importance will be stressed. Secondly, MOMBE, GSMBE, CBE which combine the advantages of MBE and MOCVD will also be discussed. Thirdly, the new sophisticated epitaxial technique, ALE, of which mechanism is totally different from others, will also be reviewed. Finally, areas which should be exploited more extensively to accomplish these techniques will be addressed.