• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.185.2-185.2
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• 2014

We have studied the atomic and electronic structure of graphene nanoribbons (GNRs) on a hexagonal boron nitride (h-BN) sheet with intercalated atoms using first-principles calculations. The h-BN sheet is an insulator with the band gap about 6 eV and then it may a good candidate as a supporting dielectric substrate for graphene-based nanodevices. Especially, the h-BN sheet has the similar bond structure as graphene with a slightly longer lattice constant. For the computation, we use the Vienna ab initio simulation package (VASP). The generalized gradient approximation (GGA) in the form of the PBE-type parameterization is employed. The ions are described via the projector augmented wave potentials, and the cutoff energy for the plane-wave basis is set to 400 eV. To include weak van der Waals (vdW) interactions, we adopt the Grimme's DFT-D2 vdW correction based on a semi-empirical GGA-type theory. Our calculations reveal that the localized states appear at the zigzag edge of the GNR on the h-BN sheet due to the flat band of the zigzag edge at the Fermi level and the localized states rapidly decay into the bulk. The open-edged graphene with a large corrugation allows some space between graphene and h-BN sheet. Therefore, atoms or molecules can be intercalated between them. We have considered various types of atoms for intercalation. The atoms are initially placed at the edge of the GNR or inserted in between GNR and h-BN sheet to find the effect of intercalated atoms on the atomic and electronic structure of graphene. We find that the impurity atoms at the edge of GNR are more stable than in between GNR and h-BN sheet for all cases considered. The nickel atom has the lowest energy difference of ~0.2 eV, which means that it is relatively easy to intercalate the Ni atom in this structure. Finally, the magnetic properties of intercalated atoms between GNR and h-BN sheet are investigated.

• Journal of Korean Ophthalmic Optics Society
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• v.4 no.2
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• pp.97-103
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• 1999

Zinc sulfide is a ll-VI compound with a large direct band gap in the near-UV region and a promising material for blur-light emitting diode and laser diode. It was identified that the structure had zinc blonde structure through the analysis of X-ray diffraction patterns. It's lattice constant was measured to be $a_o=5.411{\AA}$. The optical absorption, photocurrent, and photoluminescence spectra were measured to investigate the optical properties of zinc sulfide single crystal. The optical energy band gap measured at room temperature was 3.61eV The energy band gap of zinc sulfide annealed in zinc vapor at $800^{\circ}C$ was lower 0.1eV than that of as-grown zinc sulfide through the analysis of the photocurrent spectra. The photoluminescence spectra were measured ranging from 30K to 293K for the two cases of as-grown and annealed zinc sulfide. As-grown ZnS single crystal had peaks at 350nm, 392nm, 465nm, and annealed zinc sulfide had peaks at 349nm.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.25 no.4
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• pp.600-609
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• 2001

WSGGM based low-resolution spectral model for calculating radiation transfer in combustion gases is applied to estimate self-absorption of radiation energy in one-dimensional opposed flow flames. Development of such a model is necessary in order to enable detailed chemistry-radiation interaction calculations including self-absorption. Database of band model parameters which can be applied to various one-dimensional opposed flow diffusion and partially premixed flames is created. For the validation of the model and database, low resolution spectral intensities at fuel exit side are calculated and compared with the results of a narrow band model with those based on the Curtis-Godson approximation. Good agreements have been found between them. The resulting radiation model is coupled to the OPPDIF code to calculate the self-absorption of radiant energy and compared with the results of an optically thin calculation and the results of a discrete ordinates method in conjunction with the statistical narrow band model. Significant self-absorption of radiation is found for the flames considered here particularly for the fuel side of the reacting zone. However, the self-absorption does not have significant effects on the flame structure in this case. Even in the case of the low velocity diffusion flame and the partially premixed flame of low equivalence ratio, the effects of self-absorption of radiation on the flame temperature and production of minor species are not significant.

• Journal of the Korean Ceramic Society
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• v.43 no.1 s.284
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• pp.22-27
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• 2006

The electronic band structures of Metal-doped titanium dioxide, M-doped $TiO_2$ (M=Co, Cr, Fe), have been studied by using XRD, UV-vis diffuse reflectance spectrometer and FP-LAPW (Full-Potential Linearized Augmented-Plane-Wave) method. The UV-vis of M-doped $TiO_2$ (M=Co, Cr, Fe) showed two absorption edges; the main edge due to the titanium dioxide at 387 nm and a shoulder due to the doped metals at around 560 nm. The band gap energies of Co, Cr and Fe-doped $TiO_2$ calculated by FP-LAPW method were 2.6, 2.0, and 2.5 eV, respectively. The theoretically calculated band gap energy of $TiO_2$ by using FP-LAPW method was the same as experimental results. FP-LAPW method will be useful for fabrication and development of photo catalysts working under visible light.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2001.07a
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• pp.558-561
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• 2001

In this study, the ZnS nanosized thin films were grown by the solution growth technique (SGT), and their structural and optical properties were examined. X-ray diffraction patterns showed that the ZnS thin film obtained in this study had the cubic structure ($\beta$-ZnS). With decreasing growth temperature and decreasing concentration of precursor solution, the surface morphology of film was found to be improved. In particular, this is the first time that the surface morphology dependence of ZnS film grown by SGT on the ammonia concentration is reported. The energy band gaps of samples were shown to vary from 3.69 eV to 3.91 eV, demonstrating that the quantum size effect of SGT grown ZnS is remarkable. Photoluminescence (PL) peaks were observed at the positions corresponding to the lower energy than that to energy band gap, illustrating that the surface states were induced by the ultra-fineness of grains in ZnS films.

• Transactions of the Korean hydrogen and new energy society
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• v.16 no.2
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• pp.130-135
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• 2005

Cadmium selenide is one of the group IIb-VI compounds, which is the promising semiconductor material due to its wide range of technological applications in optoelectronic devices such as photoelectrochemical cells, solid state solar cells, thin film photoconductors etc. CdSe has optical band gap of 1.7-1.8eV and proper conduction band edge for water splitting. CdSe films are coated with small thickness(20-50nm) nanocrystalline $TiO_2$ film by electrodeposition or chemical bath deposition methods and PEC properties of CdSe and CdSe/$TiO_2$ sandwich structure are studied. The photoactivity of CdSe and CdSe/$TiO_2$ films deposited on titanium substrate is studied in aqueous electrolyte of 1M NaOH solution. Photocurrent and photovoltage obtained were of the order of 2-4 mA/$cm^2$ and 0.5V, respectively, under the intensity of illumination of 100 mW/$cm^2$.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2004.11b
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• pp.1-6
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• 2004

In this paper author describe the undoped and $Co^{2+}$ (0.5mole%)doped $Cd_4GeS_6$ single crystals were grown by the chemical transporting reaction(CTR) method using high purity(6N) Cd, $GeS_2$, S elements. It was found from the analysis of X-ray diffraction that the undoped and $Co^{2+}$(0.5mole%) doped $Cd_{4}GeS_{6}$ compounds have a monoclinic structure in space grop Cc. The optical energy band gap was direct band gap and temperature dependence of optical energy gap was fitted well to Varshni equation. Impurity optical absorption peaks due to the doped cobalt in the $Cd_4GeS_6:Co^{2+}$ single crystal were observed at 3593cm-1, 5048cm-1, 5901cm-1, 7322cm-1, 12834cm-1, 13250cm-1, 14250cm-1，and 14975cm-1 at 11.3K.

• Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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• 1999.11a
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• pp.520-524
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• 1999

The Impact ionization rate is highly anisotropic at low electron energy, while it becomes isotropic at higher energy range in which impact ionization events frequently accur. In this study, full energy band structure obtained by pseudopotential method and Fermi's golden rule is used to calculate impact ionization rate. The calculated impact ionization rate is well fitted to a modified Keldysh formular at 300K and 77K. Full band Monte Carlo simulator is made to investigate the validity of the GaAs impact ionization coefficients at 300K and 77K. Impart ionization process is isotropic under the condition of steady state since anisotrophy appears during very short time at look. Impart ionization coefficients is nearly constant and is anisotropic in electric field applied along the <110> direction at 77K.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2003.11a
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• pp.99-102
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• 2003

The electronic structure of ${\beta}-MnO_2$ having impurities in the site of Mn 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 used cluster model was $[Mn_{14}MO_{56}]^{-52}$ (M = transient metals). Madelung potential and spin polarization were considered for more exact calculations. As results of calculations, the energy levels of all electron included in the model were obtained. The energy band gap and positions of impurity levies were discussed in association with impurity 34 orbital that seriously affect electrical properties of $MnO_2$. It was shown that the energy band gap decreased with the increase of the atomic number of transient metal impurity.

• Journal of the Semiconductor & Display Technology
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• v.14 no.4
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• pp.25-29
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• 2015

In this study, RF magnetron sputtering was used to investigate the relationship between oxygen vacancy and carrier concentration in a GZO film on an amorphous structure. RF power was fixed at 50W and Ar flow was changed on a glass plate to create a thin film at room temperature. The transmittance of Al-adopted amorphous GZO was measured at 85% or higher; therefore, the transmittance was shown to be outstanding in all films. The hall mobility was also shown to be higher at the film showing the high transmittance at a short-wavelength, whereas the optical energy gap was shown to be higher at the film with high oxygen vacancy. The oxygen vacancy at the amorphous oxide semi-conductor increased the optical energy gap while it was not directly involved in increasing the mobility. The oxygen vacancy increases the carrier concentration while lowering the quality of amorphous structure; such factor, therefore affected the mobility. The increase of amorphous property is a direct way to increase the mobility of amorphous oxide semi-conductor.