• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2005.07a
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• pp.172-173
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• 2005

The electronic state of ZnO doped with Y was calculated using the density functional theory. In this study, the program used for the calculation on theoretical structures of ZnO and doped ZnO was Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The detail of electronic structure was obtained by the descrite variational $X\alpha$ (DV-$X\alpha$) method, which is a sort of molecular orbital full potential method. The optimized crystal structures obtained by calculations were compared to the measured structure. The density of state and energy levels of dopant elements was shown and discussed in association with optical properties.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.379-379
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• 2010

Recent technical advances in OLEDs (organic light emitting devices) requires more and more the improvement in low operation voltage, long lifetime, and high luminance efficiency. Inverted top emission OLEDs (ITOLED) appeared to overcome these problems. This evolved to operate better luminance efficiency from conventional OLEDs. First, it has large open area so to be brighter than conventional OLEDs. Also easy integration is possible with Si-based driving circuits for active matrix OLED. But, a proper buffer layer for carrier injection is needed in order to get a good performance. The buffer layer protects underlying organic materials against destructive particles during the electrode deposition and improves their charge transport efficiency by reducing the charge injection barrier. Hexaazatriphenylene-hexacarbonitrile (HAT-CN), a discoid organic molecule, has been used successfully in tandem OLEDs due to its high workfunction more than 6.1 eV. And it has the lowest unoccupied molecular orbital (LUMO) level near to Fermi level. So it plays like a strong electron acceptor. In this experiment, we measured energy level alignment and hole current density on inverted OLED structures for hole injection. The normal film structure of Al/NPB/ITO showed bad characteristics while the HAT-CN insertion between Al and NPB greatly improved hole current density. The behavior can be explained by charge generation at the HAT-CN/NPB interface and gap state formation at Al/HAT-CN interface, respectively. This result indicates that a proper organic buffer layer can be successfully utilized to enhance hole injection efficiency even with low work function Al anode.

• Journal of the Korean Chemical Society
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• v.36 no.4
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• pp.477-484
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• 1992

Using semiempirical molecular orbital method, ASED-MO of extended Huckel Theory, we were investigated chemical bonds and electronic properties of Cu atom in a chain and a layer for Y123 and Y124 superconductors from VEP (valence electron population), DOS (density of state), and COOP (crystal orbital overlap population). In order to investigate environmental effects of Cu atom for Y123 and Y124 superconductors, we introduced charged cluster models with point charge and without point charge into our calculations. As a result of ASED-MO calculations, the Cu atom in the layer acts as electron acceptor and the Cu atom in the chain acts as electron donor for Y123 and Y124 superconductors. The oxidation state of Cu atom for Y123 and Y124 superconductors without point charge is higher in the chain than in the layer. The oxidation state of Cu atom in the layer for Y123 superconductor is higher than that in the layer for Y124 superconductor. The Cu atom in the layer and the chain for Y123 superconductor does not largely affect on the environmental effect. However, the Cu atom in the layer and the chain for Y124 superconductor does largely affect on it. Also, electron population and chemical bonding of Cu1-O4, Cu2-O4, and Cu1-Cu2 for Y123 superconductor are far different from Y124 superconductor.

• Bulletin of the Korean Chemical Society
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• v.33 no.10
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• pp.3285-3292
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• 2012

The interaction of thiazole drug with (6,0) zigzag single-walled boron nitride nanotube of finite length in gas and solvent phases was studied by means of density functional theory (DFT) calculations. In both phases, the binding energy is negative and presenting characterizes an exothermic process. Also, the binding energy in solvent phase is more than that the gas phase. Binding energy corresponding to adsorption of thiazole on the BNNT model in the gas and solvent phases was calculated to be -0.34 and -0.56 eV, and about 0.04 and 0.06 electrons is transferred from the thiazole to the nanotube in the phases. The significantly changes in binding energies and energy gap values by the thiazole adsorption, shows the high sensitivity of the electronic properties of BNNT towards the adsorption of the thiazole molecule. Frontier molecular orbital theory (FMO) and structural analyses show that the low energy level of LUMO, electron density, and length of the surrounding bonds of adsorbing atoms help to the thiazole adsorption on the nanotube. Decrease in global hardness, energy gap and ionization potential is due to the adsorption of the thiazole, and consequently, in the both phases, stability of the thiazole-attached (6,0) BNNT model is decreased and its reactivity increased. Presence of polar solvent increases the electron donor of the thiazole and the electrophilicity of the complex. This study may provide new insight to the development of functionalized boron nitride nanotubes as drug delivery systems for virtual applications.

• Journal of the Korean Chemical Society
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• v.37 no.4
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• pp.431-441
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• 1993

The structure and reactivity of ${\pi}$-and metallacycle form in the bis(trimethylphosphine) palladium(0) complexes with acrylic acid, methacrylic acid, crotonic acid(A group) and 3-butenoic acid, 4-pentenoic acid(B group) have been investigated by Molecular Mechanics and Extended Huckel Molecular Orbital method. The calculation shows that A groups with large value of frontier electron density of HOMO and LUMO produce $\pi-complexes$ instead of metallacycle. But B groups with small value of frontier electron density of LUMO, especially 3-butenoic acid, form stable metallacycle. Moreover the methyl-substituted five-membered compared with the six-membered metallacycle is energetically stable conformation.

• Journal of the Korean Chemical Society
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• v.53 no.3
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• pp.266-271
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• 2009

In the recently synthesized rare earth transition metal carbide $La_7O_{s4}C_9$ one finds one-dimensional organometallic $[O_{s4}C_9]^{21-}$ polymers embedded in a $La^{3+}$ ionic matrix. The electronic structure of the polymeric $[O_{s4}C_9]^{21-}$ chain was investigated by density of states (DOS) and crystal orbital overlap population (COOP), using the extended Huckel algorithm. A fragment molecular orbital analysis is used to study the bonding characteristics of the $C_2$ units in $La_7O_{s4}C_9$ containing $C_2$ units and single C atoms as well. The title compound contains partially filled Os and carbon bands leading to metallic conductivity. As the observed distances already indicated, the calculations show extensive Os-C interactions. The C-C bond distance in the diatomic $C_2$ units ($d_{C-C}$=131 pm) in the solid is significantly increased relative to $${C_2}^{2-}$$ or acetylene, because antibonding $1{\pi}_g$ orbitals are partially filled by the Os-$C_2(1\;{\pi}_g)$ bonding contribution found at and below the Fermi level.

• Bulletin of the Korean Chemical Society
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• v.31 no.7
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• pp.1875-1880
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• 2010

A dicycle pyrazoline derivative, 1-phenyl-5-(p-fluorophenyl)-3,4-($\alpha$-p-fluoro-tolylenecyclohexano) pyrazoline, was synthesized and characterized by elemental analysis, IR, UV-vis, fluorescence spectra and X-ray single crystal diffraction. Density function theory (DFT) calculations were performed by using B3LYP method with 6-$311G^{**}$ basis set. The optimized geometry can well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, which suggest that B3LYP/6-$311G^{**}$ method can well predict the IR spectra. Both the experimental electronic absorption spectra and the predicted ones by B3LYP/6-$311G^{**}$ method reveal three electron-transition bands, with the theoretical ones having some red shifts compared with the experimental data. Natural bond orbital analyses indicate that the absorption bands are mainly derived from the contribution of n $\rightarrow\pi^*$ and $\pi\rightarrow\pi^*$ transitions. Fluorescence spectra determination shows that the title compound can emit blue-light at about 478 nm. On the basis of vibrational analysis, the thermodynamic properties of title compound at different temperature have been calculated, revealing the correlations between $C^0_{p,m}$, $S^0_m$, $H^0_m$ and temperature.

• Journal of the Korean Chemical Society
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• v.24 no.1
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• pp.15-19
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• 1980

CNDO/2, EHT molecular orbital methods are used to investigate the electronic structure and reactivity of glycinato, glycine ester ligands. The results show that bidentate glycinato has a more stable structure, Gly-I with a $105.9^{\circ}$dihedral angle between ${\Delta}O_4C_3C_2$ and ${\Delta}C_3C_2N_1$ than Gly-Ⅱ. The electron inductive effects in the alkyl group substituted glycine ester ligands can also be derived from the calculation. According to the electron density, qN of ligands on the basis of CNDO/2 MO calculations, it is concluded that the stabilities are in the order of glycinato > Gly-Et-ester > Gly-i-Pr-ester > Gly-Me-ester.

• Journal of Hydrogen and New Energy
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• v.25 no.3
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• pp.289-296
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• 2014

Here, we have studied the effect of water added electrolyte on the photovoltaic performance of dye-sensitized solar cells (DSSCs). It was found that open-circuit voltage ($V_{oc}$) increased and short-circuit current density ($j_{sc}$) decreased with the increase of the amount of added water in the electrolyte of the DSSCs. Electrochemical impedance spectroscopy (EIS) study showed that the electrolyte with added water shifted the dye loaded $TiO_2$ conduction band upward that eventually increased $V_{oc}$ of the cells. On the other hand, the upward shift of $TiO_2$ conduction band decreased the driving force for the electron injection from the lowest unoccupied molecular orbital (LUMO) of the dye molecules to the conduction band of $TiO_2$ that resulted in decreased $j_{sc}$.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.02a
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• pp.645-645
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• 2013

Applying a first-principles computational approach combining density-functional theory and matrix Green's function calculations, we have studied the effects [2+2] cycloaddition olligormerization of fullerene $C_{60}$ chains on their junction charge transport properties. Analyzing first the microscopic mechanism of the switching realized in recent scanning tunneling microscope (STM) experiments, we found that, in agreement with experimental conclusions, the device characteristics are not significantly affected by the changes in electronic structure of $C_{60}$ chains. It is further predicted that the switching characteristics will sensitively depend on the STM tip metal species and the associated energy level bending direction in the $C_{60}-STM$ tip vacuum gap. Considering infinite $C_{60}$ chains, however, we confirm that unbound $C_{60}$ chains with strong orbital hybridizations and band formation should in principle induce a much higher conductance state. We demonstrate that a nanoelectromechanical approach in which the $C_{60}-STM$ tip distance is maintained at short distances can achieve a metal-independent and drastically improved switching performance based on the intrinsically better electronic connectivity in the bound $C_{60}$ chains.