• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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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.

• 한국안광학회지
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• 제4권2호
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• pp.97-103
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• 1999

ZnS 화합물은 근자외선 영역의 직접천이형 띠 간격을 갖으며 청색 발광 다이오드나 레이저의 소재로 기대되는 물질이다. 결정구조는 X선 회절무늬를 분석한 결과 zinc blonde구조임을 알 수 있었다. 격자상수는 $a_o=5.411{\AA}$이었다. ZnS단결정의 광학적 흡수, 광전류와 광발광 스펙트럼 등 광학적 특성을 조사하였다. 광학적 띠간격 에너지는 3.61eV이었고 $800^{\circ}C$에서 열처리한 ZnS의 띠 간격 에너지는 광전류 측정 결과 as-grown-ZnS에 비하여 0.1eV 정도 작아짐을 알 수 었었다. 광발광 스펙트럼은 30K에서 293K까지 as-grown-ZnS와 $800^{\circ}C$에서 열처리한 경우에 대하여 각각 측정되었다. As-grown ZnS단결정의 광발광 피크는 350nm, 392nm, 465nm에서 $800^{\circ}C$에서 열처리한 경우 349nm, 370nm, 394nm 518nm, 572nm에서 각각 측정되었다.

• 대한기계학회논문집B
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• 제25권4호
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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.

• 한국세라믹학회지
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• 제43권1호
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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.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2001년도 하계학술대회 논문집
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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.

• 한국수소및신에너지학회논문집
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• 제16권2호
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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/$cm^2$.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2004년도 추계학술대회 논문집
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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.

• 한국정보통신학회:학술대회논문집
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• 한국해양정보통신학회 1999년도 추계종합학술대회
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• pp.520-524
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• 1999

임팩트이온화율은 낮은 전자에너지에서는 이방성이지만, 임팩트이온화가 자주 발생하는 높은 에너지 영역에서는 등방성이 된다. 본 연구에서는 300K와 77K에서의 임팩트이온화율을 계산하기 위하여 의사포텐셜 방법으로 구한 full 에너지 밴드 구조와 페르미의 황금법칙 군 사용하였다. 계산된 임팩트이온화율은 수정된 Keldysh공식을 사용하여 표현되었다. GaAs 임팩트이온화 모델의 타당성을 고찰하기 위해 Monte Carlo simulator를 제작하여 300K와 77K에서의 임팩트이온화 계수를 구하여 비교하였다 시뮬레이션 결과, 300K에서 임팩트이온화 과정의 이방성특성이 관찰되었지만, 77K에서는 거의 임팩트이온화 계수가 일정함을 입증하였다. 특히, 77K에서 <110>방향을 따라 적용된 전계에서는 이방성특성이 나타남을 입증하였다.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2003년도 추계학술대회 논문집 Vol.16
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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.

• 반도체디스플레이기술학회지
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• 제14권4호
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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.