• Corrosion Science and Technology
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• 제11권2호
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• pp.65-69
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• 2012

One dimensional(1D) $Na_2Ti_6O_{13}$ nanorods with 70 nm in diameter was synthesized by a molten salt method. Using the synthesized nanorods, about 750 nm thick $Na_2Ti_6O_{13}$ film was coated on Fluorine-doped tin oxide(FTO) glasss substrate by the Layer-by-layer self-assembly(LBL-SA) method in which a repetitive self-assembling of ions containing an opposite electric charge in an aqueous solution was utilized. Using the Kubelka-Munk function, the band gap energy of the 1D-$Na_2Ti_6O_{13}$ nanorods was nalyzed to be 3.5 eV. On the other hand, the band gap energy of the $Na_2Ti_6O_{13}$ film coated on FTO was found to be a reduced value of 2.9 eV, resulting from the nano-scale and high porosity of the film processed by LBL-SA method, which was favorable for the photo absorption capability. A significant improvement of photocurrent and onset voltage was observed with the $Na_2Ti_6O_{13}$ film incorporated into the conventional $Fe_2O_3$ photoelectrode: the photocurrent increased from 0.25 to 0.82 mA/$cm^2$, the onset voltage decreased from 0.95 to 0.78 V.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2007년도 하계학술대회 논문집 Vol.8
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• pp.97-98
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• 2007

A stoichiometric. mixture of evaporating materials for $CuGaSe_2$ single crystal thin films was prepared from horizontal electric furnace. Using extrapolation method of X-ray diffraction patterns for the polycrystal $CuGaSe_2$, it was found tetragonal structure whose lattice constant $a_0$ and $c_0$ were $5.615\;{\AA}$ and $11.025\;{\AA}$, respectively. To obtain the single crystal thin films, $CuGaSe_2$ mixed crystal was deposited on thoroughly etched semi-insulating GaAs(100) substrate by the hot wall epitaxy (HWE) system. The source and substrate temperatures were $610^{\circ}C$ and $450^{\circ}C$, respectively. The crystalline structure of the single crystal thin films was investigated by the photoluminescence and double crystal X-ray diffraction (DCXD). The carrier density and mobility of $CuGaSe_2$ single crystal thin films measured with Hall effect by van der Pauw method are $4.87{\times}10^{17}\;cm^{-3}$ and $129\;cm^2/V{\cdot}s$ at 293 K, respectively. The temperature dependence of the energy band gap of the $CuGaSe_2$ obtained from the absorption spectra was well described by the Varshni's relation, $E_g(T)\;=\;1.7998\;eV\;-\;(8.7489\;{\times}\;10^{-4}\;eV/K)T^2/(T\;+\;335\;K)$.

• 한국재료학회지
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• 제32권1호
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• pp.14-22
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• 2022

To improve light absorption ability in the visible light region and the efficiency of the charge transfer reaction, Pd nanoparticles decorated with reduced TiO₂ nanotube photocatalyst were synthesized. The reduced TiO₂ nanotube photocatalyst was fabricated by anodic oxidation of Ti plate, followed by an electrochemical reduction process using applied cathodic potential. For TiO₂ photocatalyst electrochemically reduced using an applied voltage of -1.3 V for 10 min, 38% of Ti⁴⁺ ions on TiO₂ surface were converted to Ti³⁺ ion. The formation of Ti³⁺ species leads to the decrease in the band gap energy, resulting in an increase in the light absorption ability in the visible range. To obtain better photocatalytic efficiency, Pd nanoparticles were decorated through photoreduction process on the surface of reduced TiO₂ nanotube photocatalyst (r10-TNT). The Pd nanoparticles decorated with reduced TiO₂ nanotube photocatalyst exhibited enhanced photocurrent response, and high efficiency and rate constant for aniline blue degradation; these were ascribed to the synergistic effect of the new electronic state of the TiO₂ band gap energy induced by formation of Ti³⁺ species on TiO₂, and by improvement of the charge transfer reaction.

• 한국자기학회지
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• 제18권6호
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• pp.201-205
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• 2008

호이슬러 구조의 대표적 반쪽금속인, $Co_2MnSi$에서 에너지 간격이 생기는 원인을 실제적인 전자구조 계산을 통해 검토하기 위해 호이슬러 구조에서 부분을 이루는 zinc-blende 구조의 CoMn과 하프 호이슬러 구조를 가진 CoMnSi, 그리고 가상적인 화합물인 $Co_2Mn$의 전자구조를 제일원리 방법을 통해 계산하였다. 각 화합물에서 계산된 상태밀도를 이용하여 띠 혼성이나 에너지 간격 등을 고찰한 결과 $Co_2MnSi$에서 에너지 간격이 생기는 원인이 Galanakis 등이 설명한 방식이 그대로 적용되지 않았으며, Si 원자의 역할 또한 중요함을 알게 되었다. 각 화합물에서 얻은 다수스핀과 소수스핀 전자수를 통해 이들 화합물의 자성도 고찰하였다.

• 전기화학회지
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• 제14권3호
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• pp.145-151
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• 2011

ZnSe는 가시광선 영역에서 넓은 밴드갭을 가지고 있는 II-VI족 화합물 반도체 소자로서 레이저 다이오드, 디스플레이 그리고 태양전지와 같은 다양한 응용분야에 적용되고 있다. 본 연구에서는 전기화학적 전착방법을 이용하여 ITO 전극상에 ZnSe 박막을 합성하여, XRD와 SEM으로 ZnSe 결정의 합성과 zinc blende 구조의 형태를 관측하였고, UV 분광기를 활용하여 밴드갭을 측정한 결과 2.76 eV이었다. 또한, 분자동역학에서 활용되는 밀도범함수 이론 (DFT, Density Functional Theory)을 도입하여 ZnSe 결정에 대한 밴드 구조의 해석을 수행하였다. Zinc blende구조를 갖는 ZnSe 결정에 대하여 LDA (Local Density Approximation), PBE (Perdew Burke Ernzerhof), 그리고 B3LYP (Becke, 3-parameter, Lee-Yang-Parr) 범함수를 이용하여 밴드구조와 상태밀도 (Density of State)를 모사하였다. 각각의 경우에 대해 에너지 밴드갭을 구한 결과, B3LYP 범함수로 해석한 경우에 실험치와 근사치인 2.65 eV의 밴드갭을 보여주었다.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2008년도 하계학술대회 논문집 Vol.9
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• pp.426-426
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• 2008

ZnO 박막과 Al이 도핑된 ZnO 다결정질 박막을 rf magnetron sputtering 방법을 이용하여 Si(100) 기판과 코닝글라스 기판에 증착하여 박막의 광학적 특성을 Spectro-scopic Ellipsometry (SE, Woollam사)와 UV-VIR-NIR Sphectrophotometry (SP, Varian사)를 사용하여 분석하였다. SE 측정은 입사각도 55도에서 75도까지 5도 간격으로 파장범위 250 - 1700 nm 에서 3 nm 간격으로 측정하였으며, SP 측정은 수직입사로 250-3000 nm 파장범위에서 1 nm 간격으로 투과도와 반사도를 측정하였다. 측정된 데이터들은 Lorentz Oscillator 모델과 Drude free electron 모델이 결합된 분산관계식을 사용하여 전산 맞춤을 하여 분석하였다. ZnO 박막의 optical band gap energy 는 3.3 eV로 측정되었으며, Al 도핑에 따른 자유전하농도가 증가에 의하여 Burstein-Moss 효과에 따르는 optical band gap energy의 증가 거동을 보였다. 또한 자유전하농도 증가에 따라 band edge 부근에서 나타나는 excitonic transition 에 기인하는 유전함수 피크의 broadening이 관찰되었으며, high frequency dielectric constant는 자유 전하농도에 관계없이 3.689${\pm}$0.05 eV 의 값을 가졌다. Drude free electron 모델을 사용하여 plasma frequency를 구하고 이로부터 얻어진 optical mobility 와 Hall mobility를 비교하여 ZnO계 다결정질 박막에서의 결정립계가 이동도에 미치는 영향을 고찰하고자 한다.

• Bulletin of the Korean Chemical Society
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• 제24권11호
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• pp.1649-1654
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• 2003

We have investigated substituent effect on the stabilization energies, and nucleus-independent chemical shifts of pentafulvalenes and on the electronic structures of the corresponding polypentafulvalenes to design environmentally stable semiconductive or conductive polymers. Geometrical optimizations of the molecules were carried out at the density functional level of theory with B3LYP hybrid functional and 6-311+G(d) basis set. Stabilization energies were estimated using isodesmic and homodesmotic reactions. As a criterion of aromaticity nucleus-independent chemical shifts of the molecules were computed using GIAO approach. For the polymers the geometrical parameters were optimized through AM1 band calculations and the electronic structures were obtained through modified extended Huckel band calculations. It is found that strong electronwithdrawing substituents increase isodesmic and homodesmotic stabilization energies of pentafulvalene, though it does not increase the aromaticity. Nitro-substituted pentafulvalene is estimated to have stabilization energy as much as azulene. However, substitution either with electron-donating groups or with electronwithdrawing groups does not significantly affect the electronic structures of polypentafulvalene and poly (vinylenedioxypentafulvalene).

• 공업화학
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• 제20권3호
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• pp.273-278
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• 2009

Heck coupling reaction을 이용해서 poly[2-(2,6-dimethylpyran-4-ylidene)malononitrile-alt-1,4-bis(dodecyloxy)-2,5-divinylbenzene] (PM-PPV), poly[2-{2,6-Bis-[2-(5-bromothiophen-2-yl)-vinyl]-pyran-4-ylidene}-malononitrile-alt-1,4-bis(dodecyloxy)-2,5-divinylbenzene] (PMT-PPV), poly[2-[2,6-Bis-(2-{4-[(4-bromophenyl)-phenylamino]-phenyl}-vinyl)-pyran-4-ylidene]-malononitrile-alt-1,4-bis(dodecyloxy)-2,5-divinylbenzene] (PMTPA-PPV)를 합성하였다. PM-PPV, PMT-PPV, PMTPA-PPV의 band gap은 각각 2.18 eV, 1.90 eV, 2.07 eV로 나타났다. LUMO 에너지 준위는 각각 3.65 eV, 3.54 eV, 3.62 eV로 나타났고 HOMO 에너지 준위는 각각 5.83 eV, 5.61 eV, 5.52 eV이고 소자를 제작하여 측정한 결과는 AM 1.5 G [1 sun condition ($100mA/cm^2$)]에서의 효율은 0.028%, 0.031%, 0.11%이고 open-circuit voltage (Voc)는 0.59 V~0.69 V로 나타났다.

• Journal of Information Display
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• 제9권2호
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• pp.18-21
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• 2008

We report on white organic light-emitting diodes (WOLEDs) based on single white dopants, $Ir(pq)_2$($F_2$-ppy) and $Ir(F_2-ppy)_2$(pq), where $F_2$-ppy and pq are 2-(2,4-difluorophenyl) pyridine and 2-phenylquinoline, respectively. The similar phosphorescent lifetime of two ligands lead to luminescence emission in two ligands simultaneously. However, the emission color of the devices was reddish, because the energy was not transferred efficiently from the 4,4,N,N'-dicarbazolebiphenyl (CBP) to the $F_2$-ppy ligand, due to the small band gap of the CBP. Accordingly, we used 1,4-phenylenesis(triphenylsilane) (UGH2) with a large band gap, instead of CBP as the host material. As a result, it was possible to adjust the emission color by the host material. The luminous efficiency of the device with $Ir(F_2-ppy)_2$(pq) doped in UGH2 was about 11 cd/A at 0.06 cd/$m^2$.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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• pp.425.2-425.2
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• 2014

$TiO_2$ possesses great photocatalytic properties but absorbs only UV light owing to high band gap energy (Eg = 3.2 eV). By narrowing the band gap through doping a metal ion, the photocatalytic activity can be enhanced in condition of the light of a higher than 365 nm wavelength. Main purpose for this study is to evaluate the activities of metal doped $TiO_2$ for degrading the volatile organic compounds (VOCs); p-xylene is chosen in the VOC removal test. Vanadium is selected in this study because an ionic radius of vanadium is almost the same as titanium ion and vanadium can be easily doped into $TiO_2$. V-doped $TiO_2$ was synthesized by sol-gel methods and compared with pure $TiO_2$. Pure TiO2 powder and V-doped $TiO_2$ powder were coated on glasses by spray coating method. UV-Visible spectrophotometer was used for the measurement of the band gap changes. VOC concentration degradation level was tested with using various UV light sources in an enclosed chamber. Catalytic activities of prepared samples were evaluated based on the experimental results and compared with coated pure $TiO_2$ sample.