• 한국응용과학기술학회지
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• 제17권2호
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• pp.120-125
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• 2000

The tfTZ(4,4',4''-trifluoro-triazine) was used as a hole blocking material for the electroluminescent devices(ELDs) in this study. In general, the holes are outnumbered the electrons in hole transport and emitting layers because the hole transport is more efficient in most organic ELDs. The hole blocking layer are expected to control the excess holes to increase the recombination of holes and electrons and to decrease current density. The former study using the 2,4,6-triphenyl-1,3,5-triazine(TTA) as hole blocking layer showed that the TTA did not form stable films with vapor deposition technique. The tfTZ can generate stable evaporated films, moreover the fluorine group can lower the highest occupied molecular orbital(HOMO) level, which produces the energy barrier for the holes. The tfTZ has high electron affinities according to the data by the Cyclic-Voltammety(CV) method, which is developed for the measurement of HOMO and lowest occupied molecular orbital(LUMO) level of organic thin films. The lowered HOMO level is made the tfTZ to be applied for a hole blocking layer in ELDs. We fabricated multilayer ELDs with a structure of ITO/hole blocking layer(HBL)/hole transporting layer(HTL)/emitting layer/electrode. The hole blocking properties of this devices is confirmed from the lowered current density values compared with that without hole blocking layer.

• Journal of Electrochemical Science and Technology
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• 제8권1호
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• pp.43-52
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• 2017

In this paper, for the first time, the electroanalytical study of Triethylenediamine, TEDA was done on a typically graphene modified carbon paste electrode (Gr/CPE) in pH=10.5 of phosphate buffer solutions (PBS). The surface morphology of the bare and modified electrodes was characterized by scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV). The electro-oxidation of TEDA was investigated at the surface of modified electrode. The results revealed that the oxidation peak current of TEDA at the surface of Gr/CPE is 2.70 times than that shown at bare-CPE. A linear calibration plot was observed in the range of 1.0 to 202.0 ppm. In this way, the detection limit was found to be 0.18 ppm. The method was then successfully applied to determination of TEDA in aqueous samples obtained from two kinds of activated carbon from the masks of war. On the other hand, density functional theory (DFT) method at B3LYP/6-311++G** level of theory and a conductor-like Polarizable Continuum Model (CPCM) was used to calculate the $pK_a$ values of TEDA. The energies of lowest unoccupied molecular orbital ($E_{LUMO}$) and highest occupied molecular orbital ($E_{HOMO}$), gap energy (${\Delta}E$) and some thermodynamic parameters such as Gibbs free energy of TEDA and its conjugate acid ($HT^+$) were calculated. The results of calculated $pK_a$ were found to be in good agreement with the experimental values.

• 한국결정학회지
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• 제19권1호
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• pp.1-6
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• 2008

Dilithio-o-carborane과 dipenyl disulfide를 반응(反應)하여 a phenyl thiolated o-carborane compound가 얻어 졌으며 X-ray crystallography로 밝혀진 이 compound의 구조(構造)와 ab initio 및 density functional theory로 계산(計算)한 이 compound의 구조문(構造間)에 conformational similarity가 있음을 확인(確認)하였다.

• 대한화학회지
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• 제17권6호
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• pp.391-394
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• 1973

반실험적인 양자역학 이론인 extended Huckel theory를 nitroaniline, 1-methoxy-4-nitroaniline과 1-ethoxy-4-nitroaniline에 적용하여 정량적으로 변화하는 sweetness기구를 구명코져 nitroaniline을 coplanar로 두고 ortho치환체의 geometrical rotation을 시켰을 때 charge density와 sweetness와의 상관관계를 설명하였다.

• 반도체디스플레이기술학회지
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• 제21권4호
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• pp.6-13
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• 2022

The electrostatic phenomenon seriously issued in extreme ultraviolet semiconductor cleaning was studied in junction with molecular dynamic aspect. It was understood that two lone pairs of electrons in water molecule were subtly different each other in molecular orbital symmetry, existed as two states of large energy difference, and became basis for water clustering through hydron bonds. It was deduced that when hydrogen bond formed by lone pair of higher energy state was broken, two types of [H₂O]⁺ and [H₂O]^- ions would be instantaneously generated, or that lone pair of higher energy state experiencing reactions such as friction with Teflon surface could cause electrostatic generation. It was specifically observed that, in case of electrolyzed cathode water, negative electrostatic charges by electrons were overlapped with negative oxidation reduction potentials without mutual reaction. Therefore, it seemed that negative electrostatic development could be minimized in cathode water by mutual repulsion of electrons and [OH]^- ions, which would be providing excellences on extreme ultraviolet cleaning and electrostatic control as well.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2003년도 하계학술대회 논문집 Vol.4 No.1
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• pp.259-262
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• 2003

The surface electronic state of rutile $TiO_2$, which is an oxide semiconductor and has a wide band gap of 3.1 $\sim$ 3.5 eV, was calculated by DV-$X_{\alpha}$ method, which is a sort of the first principle molecular orbital method and uses Hartre-Fock-Slater approximation. The $[Ti_{15}O_{56}]^{-52}$ cluster model was used for the calculation of bulk state and the $[OTi_{11}O_{34}]^{-24}$ model for the surface state calculation. After calculations, the energy level diagrams and the deformation electron density distribution map were compared in both models. As results, it was identified that the surface energy levels are found between the valence and conduction band of bulk $TiO_2$ on the surface area. The energy values of these surface-induced levels are lower than conduction band of bulk $TiO_2$ by 0.1 $\sim$ 1 eV. From this fact, it is expected that the surface energy levels act as donar levels in n-type semiconductor.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2004년도 하계학술대회 논문집 Vol.5 No.1
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• pp.309-312
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• 2004

The electronic structure of ZnO oxide semiconductor having high optical transparency and good electric conductivity was theoretically investigated by $DV-X_{\alpha}$(the discrete variation $X_{\alpha}$) method, which is a sort of the first principle molecular orbital method using Hatre-Fock-Slater approximation. The electrical and optical properties of ZnO are seriously affected by the addition of impurities. The imnurities are added to ZnO in order to increase the electric conductivity of an electrode without losing optical transparency. In this study, the effect of impurities of III and IV family on the band structure, impurity levels and the density of state of ZnO were investigated. The cluster model used for calculations was $[MZn_{50}O_{53}]^{-2}$(M=elements belonging to III and IV family).

• Carbon letters
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• 제28권
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• pp.55-59
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• 2018

Transition-metal-embedded carbon nanotubes (CNTs) have been accepted as a novel type of sensing material due to the combined advantage of the transition metal, which possesses good catalytic behavior for gas interaction, and CNTs, with large effective surface areas that present good adsorption ability towards gas molecules. In this work, we simulate the adsorption of $O_2$ and $O_3$ onto Rh-doped CNT in an effort to understand the adsorbing behavior of such a surface. Results indicate that the proposed material presents good adsorbing ability and capacities for these two gases, especially $O_3$ molecules, as a result of the relatively large conductivity changes. The frontier molecular orbital theory reveals that the conductivity of Rh-CNT would undergo a decrease after the adsorption of two such oxidizing gases due to the lower electron activity and density of this media. Our calculations are meaningful as they can supply experimentalists with potential sensing material prospects with which to exploit chemical sensors.

• Bulletin of the Korean Chemical Society
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• 제34권11호
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• pp.3211-3217
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• 2013

Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the molecular structures and absorption spectra of three D-${\pi}$-A-type organic dyes (C1-1, D5 and TH208) containing identical ${\pi}$-spacers and electron acceptors, but different aromatic amine electron-donating groups (tetrahydroquinoline, triphenylamine and phenothiazine). The coplanar geometries indicate that the strong conjugation is formed in the dyes. The electronic structures suggest that the intramolecular charge transfer from the donor to the acceptor occurs, and the electron-donating ability of tetrahydroquinoline is stronger than those of triphenylamine and phenothiazine. The computed orbital energy levels of these dyes confirm that the electrons could be injected from the excited dyes to the semiconductor conduction band and the oxidized dyes could be reduced effectively by electrolyte. The TD-DFT results show that the CAM-B3LYP/6-31+G(d, p) is suitable for calculating the absorption spectra. The first absorption band for these dyes is assigned to the HOMO${\rightarrow}$LUMO and HOMO-1${\rightarrow}$LUMO transitions.

• 한국전기전자재료학회논문지
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• 제17권7호
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• pp.691-696
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• 2004

The electronic state and chemical bonding of $\beta$-MnO$_2$ with transition metal dopants were theoretically investigated by DV-X$_{\alpha}$ (the discrete variational X$_{\alpha}$) method, which is a sort of the first principles molecular orbital method using the Hartree-Fock-Slater approximation. The calculations were performed with a $_Mn_{14}$ MO$_{56}$ )$^{-52}$ (M = transition metals) cluster model. The electron energy level, the density of states (DOS), the overlap population, the charge density distribution, and the net charges, were calculated. The energy level diagram of MnO$_2$ shows the different band structure and electron occupancy between the up spin states and down spin states. The dopant levels decrease between the conduction band and the valence band with the increase of the atomic number of dopants. The covalency of chemical bonding was shown to increase and ionicity decreased in increasing the atomic number of dopants. Calculated results were discussed on the basis of the interaction between transition metal 3d and oxygen 2p orbital. In conclusion it is expected that when the transition metals are added to MnO$_2$ the band gap decreases and the electronic conductivity increases with the increase of the atomic number of dopants. the atomic number of dopants.