• Korean Journal of Materials Research
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• v.28 no.11
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• pp.680-684
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• 2018

We investigate the effect of light intensity and wavelength of a solar cell device using photoconductive atomic force microscopy(PC-AFM). A $POCl_3$ diffusion doping process is used to produce a p-n junction solar cell device based on a polySi wafer, and the electrical properties of prepared solar cells are measured using a solar cell simulator system. The measured open circuit voltage($V_{oc}$) is 0.59 V and the short circuit current($I_{sc}$) is 48.5 mA. Moreover, the values of the fill factors and efficiencies of the devices are 0.7 and approximately 13.6 %, respectively. In addition, PC-AFM, a recent notable method for nano-scale characterization of photovoltaic elements, is used for direct measurements of photoelectric characteristics in limited areas instead of large areas. The effects of changes in the intensity and wavelength of light shining on the element on the photoelectric characteristics are observed. Results obtained through PC-AFM are compared with the electric/optical characteristics data obtained through a solar simulator. The voltage($V_{PC-AFM}$) at which the current is 0 A in the I-V characteristic curves increases sharply up to $18W/m^2$, peaking and slowly falling as light intensity increases. Here, $V_{PC-AFM}$ at $18W/m^2$ is 0.29 V, which corresponds to 59 % of the average $V_{oc}$ value, as measured with the solar simulator. Furthermore, while the light wavelength increases from 300 nm to 1,100 nm, the external quantum efficiency(EQE) and results from PC-AFM show similar trends at the macro scale but reveal different results in several sections, indicating the need for detailed analysis and improvement in the future.

• Bulletin of the Korean Chemical Society
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• v.12 no.2
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• pp.163-169
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• 1991

The photochemical and photophysical properties of N-(2-haloarylmethyl)pyridinium, N-(arylmethyl)-2-halopyridinium, N-(2-haloarylmethyl)-2-halopyridinium salts and N-(2-halobenzyl)-isoquinolinium salt are studied. The pyridinium salts photocyclize to afford isoindolium salts, while the isoquinolium salts do not. In the photocyclization of N-(2-chlorobenzyl)-2-chloropyridinium salts, pyrido[2,1-a]-4-chloroisoindolium salt is formed by the cleavage of chlorine of pyridinium ring. This indicates that the excited moiety is not the phenyl ring, but the pyridinium ring. The triplet states of the pyridinium salts are believed to be largely involved in the photocyclization, since oxygen retards most of the reaction. Some assistance of a ${\pi}$-complex between the excited chlorine moiety of the salt and phenyl plane of the same molecule is required to explain the reactivity of the salts. N-(Benzyl)-2-chloropyridinium salt is two times more reactive than N-(2-chlorobenzyl)pyridinium salt. N-(Benzyl)-2-chloropyridinium salt can form ${\pi}-complex$ effectively because of the electron-rich phenyl group. The ${\pi}$-complex affords an intermediate, phenyl radical by cleaving the chlorine atom. The photocyclized product, isoindolium salt is obtained by losing the hydrogen atom from the phenyl radical. The reactive pyridinium salts 1a, 2a and 3a have a low fluorescence quantum yield (${\Phi}F$ < 0.01) and a higher triplet energy (ET > 68 kcal/mole) than the unreactive quinolinium salt. The unreactivity of isoquinolinium salt can be understood in relation to its high fluorescence quantum yield and its low triplet energy $(E_T = 61 kcal/mole).$.

• New Physics: Sae Mulli
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• v.68 no.12
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• pp.1356-1363
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• 2018

The purpose of this study was to investigate science high-school students' creativity and scientific attitude when an integrated science, technology, engineering and mathematics (STEM) project themed 'lighting of quantum dot solution' was applied to them. The subjects were a one team composed of 3 students in the 11th grade desiring to participate in the Korea Science Exhibition. They began with a scientific inquiry related to the physical properties of the QD solution and then gradually showed the process of expansion of their ideas into the integration of engineering, technology, and mathematics. Also, during the process, they showed problem solving ability and scientific attitudes, such as cooperation, endurance, and satisfaction of accomplishment.

• Bulletin of the Korean Chemical Society
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• v.33 no.2
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• pp.564-570
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• 2012

s-Tetrazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores the design of s-tetrazine derivatives in which different $-NO_2$, $-NH_2$ and $-N_3$ substituted azoles are attached to the tetrazine ring via C-N linkage. The density functional theory (DFT) is used to predict the geometries, heats of formation (HOFs) and other energetic properties. The predicted results show that azide group plays a very important role in increasing HOF values of the s-tetrazine derivatives. The densities for designed molecules were predicted by using the crystal packing calculations. The introduction of $-NO_2$ group improves the density as compared to $-N_3$, and $-NH_2$ groups and hence the detonation performance. Bond dissociation energy analysis and insensitivity correlations revealed that amino derivatives are better candidates considering insensitivity and stability.

• Bulletin of the Korean Chemical Society
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• v.28 no.12
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• pp.2454-2458
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• 2007

Exploring the basic concepts for the design of CO2-philic molecules is important due to the possibility for “green” chemistry in supercritical CO2 as substitute solvent systems. The Lewis acid-base interactions and C?H…O weak hydrogen bonding were suggested as two key factors for the solubility of CO2-philic molecules. We have performed high level quantum mechanical calculations for the van der Waals complexes of CO2 with trimethylphosphate and trimethylphosphine oxide, which have long been used for metal extractants in supercritical CO2 fluid. Structures and energies were calculated using the MP2/6-31+G(d) and recently developed multilevel methods. These studies indicate that the Lewis acid-base interactions have larger impact on the stability of structure than the C?H…O weak hydrogen bonding. The weak hydrogen bonds in trimethylphosphine oxide have an important role to the large supercritical CO2 solubility when a metal is bound to the oxygen atom of the P=O group. Trimethylphosphate has many Lewis acid-base interaction sites so that it can be dissolved into supercritical CO2 easily even when it has metal ion on the oxygen atom of the P=O group, which is indispensable for a good extractant.

• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2175-2179
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• 2010

Quantum mechanical properties of unsymmetrical and unfunctionalized trans-stilbene derivatives 1-3, which had been prepared by solid-phase parallel syntheses, were characterized using mPW1PW91/6-311G(d,p) (hybrid HF-DF) calculations. The total electronic energies, normal vibrational modes, Gibbs free energies, and HOMOs and LUMOs of sixteen different structures from three different groups were analyzed. The energy differences between the HOMOs and LUMOs of the various unsymmetrical trans-stilbenes are in accord with the maximum absorption peaks of the experimental UV spectra of 1-3. The calculated normal vibrational modes of 21 were comparable with its experimental IR spectrum. The $\pi$-conjugation in the para-connected biphenyl group of 2 is better than the one in the metaconnected biphenyl group on the shorter side of 3.

• Bulletin of the Korean Chemical Society
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• v.14 no.4
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• pp.491-496
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• 1993

A class A ${\beta}$-lactamase from Staphylococcus aureus PC1 complexed with 3R,5R-clavulanate is studied. The starting geometry for the computation is the crystal structure of the ${\beta}$-lactamase. Docking of the clavulanate to the enzyme is done exploiting the requirements of electrostatic and shape complementarity between the enzyme and clavulanate. This structure is then hydrated by water molecules and refined by energy minimization and short molecular dynamics simulation. In the energy refined structure of this complex, the carboxyl group of the clavulanate is hydrogen bonded to Lys-234, and the the carbonyl carbon atom of the clavulanate is adjacent to the $O_{\gamma}$ of Ser-70. It is found that a crystallographic water molecule initially located at the oxyanion hole, which is formed by the two -NH group of Ser-70 and Gln-237, is replaced by the carbonyl oxygen atom of the 3R,5R-clavulanate after docking and energy reginement. The crystallographic water molecules are proved to be important in ligand binding. Glu-166 residue is found to be repulsive to the binding of clavulanate, which is in agreement with experimental observation. Arg-244 residue is found to be important to the binding of clavulanate as well as to interaction with C2 side chain of the clavulanate. The electron density redistribution of the clavulanate on binding to the ${\beta}$-lactamase in studied by an ab initio quantum-mechanical calculation. A significant redistribution of electron density of the clavulanate is induced by the enzyme, toward the enzyme, toward the transition state of the enzymatic reaction.

• Nuclear Engineering and Technology
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• v.37 no.1
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• pp.25-78
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• 2005

As a key and core knowledge for the design of various types of nuclear reactors, the discipline of reactor physics has been advanced continually in the past six decades and has led to a very sophisticated fabric of analysis methods and computer codes in use today. Notwithstanding, the discipline faces interesting challenges from next-generation nuclear reactors and innovative new fuel designs in the coming. After presenting a brief overview of important tasks and steps involved in the nuclear design and analysis of a reactor, this article focuses on the currently-used design and analysis methods, issues and limitations, and current activities to resolve them as follows: (1) Derivation of the multi group transport equations and the multi group diffusion equations, with representative solution methods thereof. (2) Elements of modem (now almost three decades old) diffusion nodal methods. (3) Limitations of nodal methods such as transverse integration, flux reconstruction, and analysis of UO2-MOX mixed cores. Homogenization and related issues. (4) Description of the analytic function expansion nodal (AFEN) method. (5) Ongoing efforts for three-dimensional whole-core heterogeneous transport calculations and acceleration methods. (6) Elements of spatial kinetics calculation methods and coupled neutronics and thermal-hydraulics transient analysis. (7) Identification of future research and development areas in advanced reactors and Generation-IV reactors, in particular, in very high temperature gas reactor (VHTR) cores.

• Journal of the Mineralogical Society of Korea
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• v.27 no.4
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• pp.271-281
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• 2014

The physicochemical properties of clay minerals have been investigated at the atomistic to nano scale. The microscopic studies are often challenging to perform by using experimental approaches alone. In particular, hydroxyl groups of octahedral sheets in 2:1 clay minerals have been hypothesized to impact the sorption process of metal cations; however, X-ray based techniques alone, a common tool for mineral structure examination, cannot properly test the hypothesis. The current study has examined whether computational mineralogy techniques can be applied to examine the hydroxyl structures of clay minerals. Based on quantum-mechanics and molecular-mechanics computational methods, geometry optimizations were carried out for representative dioctahedral and trioctahedral phyllosilicate minerals. Both methods well reproduced the experimental lattice parameters; however, for structural distortion occurring in the tetrahedral or octahedral sheets, molecular mechanics showed significant deviations from experimental data. The orientation angle of the hydroxyl with respect to (001) basal plane is determined by the balance of repulsion between the hydroxyl proton and Si cations of tetrahedral sites; the quantum-mechanics method predicted $25-26^{\circ}$ for the angle, whereas the angle predicted by the molecular-mechanics method was much higher by $10^{\circ}$ (i.e., $35^{\circ}$). These results demonstrate that computational mineralogy techniques are a reliable tool for clay mineral studies and can be used to further elucidate the roles of hydroxyls in metal sorption process.

• Proceedings of the Materials Research Society of Korea Conference
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• 2003.11a
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• pp.111-111
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• 2003

The peroxo titanic acid solution was successfully prepared using titanium trichloride as a precursor. The basic properties of the TiO2 film prepared by the solution were investigated in view of phase change, bandgap energy, crystalline size etc. The film displayed amorphous TiO$_2$ at room temperature, anatase above 281$^{\circ}C$ and a mixture of anatase and rutile at 99$0^{\circ}C$, The crystalline size increases with annealing temperatures, while the bandgap energies decrease due to the quantum size effect and the formation of rutile phase which has low bandgap energy. As a result of TG-DTA, it was found that annealing treatment at 99$0^{\circ}C$ for 2h formed a mixtures of anatase and rutile through three steps: (1) the removal of physically adsorbed water (2) the decomposition of peroxo group (3) amorphous-anatase or anatase-rutile phase transformation.