• Advances in nano research
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• v.2 no.3
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• pp.173-177
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• 2014

This study is aimed to the numerical modeling of the surface plasmon-polariton excitation by a layer of active (electrically pumped) quantum dots embedded in a semiconductor, covered with a metal. It is shown that this excitation becomes much more efficient if the metal has a form of a thin (with thickness of several nanometers) film. The cause of this enhancement in comparison with a thick covering metal film is the partial surface plasmon-polariton localized at the metal-semiconductor interface penetration into air. In result the real part of the metal+air half-space effective dielectric function becomes closer (in absolute value) to the real part of the semiconductor dielectric function than in the case of a thick covering metal film. This leads to approaching the point of the surface plasmon-polariton resonance (where absolute values of these parts coincide) and, therefore, the enhancement of the surface plasmon-polariton excitation. The calculations were made for a particular example of InAs quantum dot layer embedded in GaAs matrix covered with an Au film. Its results indicate that for the 10 nm Au film the rate of this excitation becomes by 2.5 times, and for the 5 nm Au film - by 6-7 times larger than in the case of a thick (40 nm or more) Au film.

• Bulletin of the Korean Chemical Society
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• v.25 no.5
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• pp.704-710
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• 2004

A poly(1-hexyl-3,4-dimethyl-2,5-pyrrolylene) (PHDP) was prepared and its luminescence in tetrahydrofuran (THF) was studied. When PHDP is excited by UV light, it produces very strong blue luminescence. The quantum yield of PHDP (Q = 36.9%) is much greater than that of the monomer, 1-hexyl-3,4-dimethylpyrrole (HDP) with Q = 0.61%. The principal luminescence of PHDP has a single decay component with ca. 1 ns, whereas the decay of HDP is complicated. The molecular structure and conformational behavior of HDP and the oligomers up to trimer have been also determined by ab initio Hartree-Fock (HF/6-31$G^{**}$), density functional theory (DFT-B3LYP/6-31$G^{**}$), and semiempirical (ZINDO) methods. According to the results of calculations, it is proposed that the enhanced quantum yield of the polymer PHDP results mostly from the ${\pi}$-conjugation between neighboring pyrrole rings.

• Current Optics and Photonics
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• v.3 no.6
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• pp.531-540
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• 2019

Spectral Amplitude Coding Optical Code Division Multiple Access (SAC OCDMA) is an advanced technique in asynchronous environments. This paper proposes design and implementation of a novel quantum logic gate (QLG) code, with code construction algorithm generated without following any code mapping procedures for SAC system. The proposed code has a unitary matrices property with maximum overlap of one chip for various clients and no overlaps in spectra for the rest of the subscribers. Results indicate that a single algorithm produces the same length increment for codes with weight greater than two and follows the same signal to noise ratio (SNR) and bit error rate (BER) calculations for a higher number of users. This paper further examines the performance of a QLG code based SAC-OCDMA system with NAND and direct detection techniques. BER analysis was carried out for the proposed code and results were compared with existing MDW, RD and GMP codes. We demonstrate that the QLG code based system performs better in terms of cardinality, which is followed by improved BER. Numerical analysis reveals that for error free transmission (10^-9), the suggested code supports approximately 170 users with code weight 4. Our results also conclude that the proposed code provides improvement in the code construction, cross-correlation and minimization of noises.

• Nuclear Engineering and Technology
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• v.48 no.2
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• pp.318-329
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• 2016

Reducing critical boron concentration in a commercial pressurized water reactor core offers many advantages in view of safety and economics. This paper presents a preliminary investigation of a reduced-boron pressurized water reactor core to achieve a clearly negative moderator temperature coefficient at hot zero power using the newly-proposed "Burnable absorber-Integrated Guide Thimble" (BigT) absorbers. The reference core is based on a commercial OPR1000 equilibrium configuration. The reduced-boron ORP1000 configuration was determined by simply replacing commercial gadolinia-based burnable absorbers with the optimized BigT-loaded design. The equilibrium cores in this study were directly searched via repetitive Monte Carlo depletion calculations until convergence. The results demonstrate that, with the same fuel management scheme as in the reference core, application of the BigT absorbers can effectively reduce the critical boron concentration at the beginning of cycle by about 65 ppm. More crucially, the analyses indicate promising potential of the reduced-boron OPR1000 core with the BigT absorbers, as its moderator temperature coefficient at the beginning of cycle is clearly more negative and all other vital neutronic parameters are within practical safety limits. All simulations were completed using the Monte Carlo Serpent code with the ENDF/B-VII.0 library.

• Nuclear Engineering and Technology
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• v.51 no.2
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• pp.369-376
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• 2019

A complete solution for a soluble-boron-free (SBF) small modular reactor (SMR) is pursued with a new burnable absorber concept, namely centrally-shielded burnable absorber (CSBA). Neutronic flexibility of the CSBA design has been discussed with fuel assembly (FA) analyses. Major design parameters and goals of the SBF SMR are discussed in view of the reactor core design and three CSBA designs are introduced to achieve both a very low burnup reactivity swing (BRS) and minimal residual reactivity of the CSBA. It is demonstrated that the core achieves a long cycle length (~37 months) and high burnup (~30 GWd/tU), while the BRS is only about 1100 pcm and the radial power distribution is rather flat. This research also introduces a supplementary reactivity control mechanism using stainless steel as mechanical shim (MS) rod to obtain the criticality during normal operation. A further analysis is performed to investigate the local power peaking of the CSBA-loaded FA at MS-rodded condition. Moreover, a simple $B_4C$-based control rod arrangement is proposed to assure a sufficient shutdown margin even at the cold-zero-power condition. All calculations in this neutronic-thermal hydraulic coupled investigation of the 3D SBF SMR core are completed by a two-step Monte Carlo-diffusion hybrid methodology.

• Proceedings of the Korean Vacuum Society Conference
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• 2015.08a
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• pp.65-65
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• 2015

In this talk, I will introduce two topics. The first topic is the polymer light emitting diodes (PLEDs) using graphene oxide quantum dots as emissive center. More specifically, the energy transfer mechanism as well as the origin of white electroluminescence in the PLED were investigated. The second topic is the facile synthesis of eco-friendly III-V colloidal quantum dots and their application to light emitting diodes. Polymer (organic) light emitting diodes (PLEDs) using quantum dots (QDs) as emissive materials have received much attention as promising components for next-generation displays. Despite their outstanding properties, toxic and hazardous nature of QDs is a serious impediment to their use in future eco-friendly opto-electronic device applications. Owing to the desires to develop new types of nanomaterial without health and environmental effects but with strong opto-electrical properties similar to QDs, graphene quantum dots (GQDs) have attracted great interest as promising luminophores. However, the origin of electroluminescence (EL) from GQDs incorporated PLEDs is unclear. Herein, we synthesized graphene oxide quantum dots (GOQDs) using a modified hydrothermal deoxidization method and characterized the PLED performance using GOQDs blended poly(N-vinyl carbazole) (PVK) as emissive layer. Simple device structure was used to reveal the origin of EL by excluding the contribution of and contamination from other layers. The energy transfer and interaction between the PVK host and GOQDs guest were investigated using steady-state PL, time-correlated single photon counting (TCSPC) and density functional theory (DFT) calculations. Experiments revealed that white EL emission from the PLED originated from the hybridized GOQD-PVK complex emission with the contributions from the individual GOQDs and PVK emissions. (Sci Rep., 5, 11032, 2015). New III-V colloidal quantum dots (CQDs) were synthesized using the hot-injection method and the QD-light emitting diodes (QLEDs) using these CQDs as emissive layer were demonstrated for the first time. The band gaps of the III-V CQDs were varied by varying the metal fraction and by particle size control. The X-ray absorption fine structure (XAFS) results show that the crystal states of the III-V CQDs consist of multi-phase states; multi-peak photoluminescence (PL) resulted from these multi-phase states. Inverted structured QLED shows green EL emission and a maximum luminance of ~45 cd/m2. This result shows that III-V CQDs can be a good substitute for conventional cadmium-containing CQDs in various opto-electronic applications, e.g., eco-friendly displays. (Un-published results).

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1391-1396
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• 2014

In the present study, ten metal free non-linear optical (NLO) compounds have been designed. These compounds have designed by structural modification of (2-cyano-5-(4-(phenyl(4-vinylphenyl)amino)phenyl) penta-2,4-dienoic acid (TC4). Density functional theory was used for structure optimization and determination of photo-physical properties. These compounds contain triphenylamine as electron-donor and cyanoacrylic acid as acceptor. Five ${\pi}$-spacers are used to connect the donor and acceptor. Two auxiliary donors are also used to assist the donor. Results of this study indicate that stronger electron-donating auxiliary groups and longer ${\pi}$-conjugation enhance NLO response. Major absorption peaks of all systems were in the visible region. These absorption peaks are associated with the ${\pi}-{\pi}^*$ transitions of the entire molecule. From calculations it is clear that all system will be good NLO material. The present calculations will provide new ways for experimentalists to synthesize high-performance NLO material.

• 한국전기화학회:학술대회논문집
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• 2005.07a
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• pp.329-334
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• 2005

In order to find out rational design and synthetic strategies toward efficient hydrogen storage materials, we performed quantum mechanical calculations on a series of the Metal-Organic Frameworks (MOFs) containing functionalized organic linkers. Based on the shape of frontier orbitals and the electrostatic potential map of various MOFs from density functional theory calculations, it was found that the delocalization of electron and asymmetric polarization of the organic linker play an important role in the hydrogen storage capacity of Metal-Organic Frameworks. The prediction of the modeling study could be supported by the hydrogen adsorption experiments using MOF-5 and amine substituted MOF-5, which showed more enhanced hydrogen storage capacity of amine substituted MOF-5 compared with that of MOF-5.

• Applied Chemistry for Engineering
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• v.8 no.2
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• pp.262-266
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• 1997

The CNDO/2 calculations have been applied on cluster models for the representative hydroxyls on silica surface to get Wiberg bond orders, total energies, LUMO energies, dipole moments, and formal charge densities. The Br${\ddot{o}}$nsted acidities of suggested models for the hydroxyls were explained in terms of Wiberg bond orders. The calculated bond orders of cluster models have been changed remarkably according to the hydrogen bond. However the Lewis acidities of terminal hydroxyls on silica surface were not related to the structure of hydroxyls.

• Bulletin of the Korean Chemical Society
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• v.26 no.8
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• pp.1177-1184
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• 2005

Ab initio quantum chemical molecular orbital calculations have been performed for the unimolecular decomposition of methacrylonitrile ($CH_3C(CN)=CH_2$), especially for HCN and $H_2$ molecular elimination channels. Structures and energies of the reactants, products, and relevant species along the individual reaction pathways were determined by MP2 gradient optimization and MP4 single point energy calculations. Direct four-center elimination of HCN and three-center elimination of H2 channels were identified. In addition, H or CN migration followed by HCN or H2 elimination channels via the methylcyanoethylidene intermediate was also identified. Unlike the case of crotonitrile previously studied, in which the dominant decomposition process was the direct three-center elimination of HCN, the most important reaction pathway should be the direct threecenter elimination of $H_2$ in the case of methacrylonitrile.