• Title/Summary/Keyword: Atomic charge distribution

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A Novel Atomic Layer Deposited Al2O3 Film with Diluted NH4OH for High-Efficient c-Si Solar Cell

  • Oh, Sung-Kwen;Shin, Hong-Sik;Jeong, Kwang-Seok;Li, Meng;Lee, Horyeong;Han, Kyumin;Lee, Yongwoo;Lee, Ga-Won;Lee, Hi-Deok
    • JSTS:Journal of Semiconductor Technology and Science
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    • v.14 no.1
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    • pp.40-47
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    • 2014
  • In this paper, $Al_2O_3$ film deposited by thermal atomic layer deposition (ALD) with diluted $NH_4OH$ instead of $H_2O$ was suggested for passivation layer and anti-reflection (AR) coating of the p-type crystalline Si (c-Si) solar cell application. It was confirmed that the deposition rate and refractive index of $Al_2O_3$ film was proportional to the $NH_4OH$ concentration. $Al_2O_3$ film deposited with 5 % $NH_4OH$ has the greatest negative fixed oxide charge density ($Q_f$), which can be explained by aluminum vacancies ($V_{Al}$) or oxygen interstitials ($O_i$) under O-rich condition. $Al_2O_3$ film deposited with $NH_4OH$ 5 % condition also shows lower interface trap density ($D_{it}$) distribution than those of other conditions. At $NH_4OH$ 5 % condition, moreover, $Al_2O_3$ film shows the highest excess carrier lifetime (${\tau}_{PCD}$) and the lowest surface recombination velocity ($S_{eff}$), which are linked with its passivation properties. The proposed $Al_2O_3$ film deposited with diluted $NH_4OH$ is very promising for passivation layer and AR coating of the p-type c-Si solar cell.

Molecular Dynamics Simulation and Density Functional Theory Investigation for Thiacalix[4]biscrown and its Complexes with Alkali-Metal Cations

  • Hong, Joo-Yeon;Lee, Che-Wook;Ham, Si-Hyun
    • Bulletin of the Korean Chemical Society
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    • v.31 no.2
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    • pp.453-456
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    • 2010
  • The structural and energetic preferences of thiacalix[4]biscrown-5 with and without alkali metal ions ($Na^+$, $K^+$, $Rb^+$, and $Cs^+$) have been theoretically investigated for the first time using molecular dynamic (MD) simulations and density functional theory (MPWB1K/6-31G(d)//B3LYP/6-31G(d)) methods. The formation of the metal ion complex by the host is mainly driven by the electrostatic attraction between crown-5 oxygens and a cation together with the minor contribution of the cation-$\pi$ interaction between two facing phenyl rings around the cation. The computed binding energies and the atomic charge distribution analysis for the metal binding complexes indicate the selectivity toward a potassium ion. The theoretical results herein explain the experimentally observed extractability order by this host towards various alkali metal ions. The physical nature and the driving forces for cation recognition by this host are discussed in detail.

Electrical characteristic and surface morphology of IBE-etched Silicon (이온빔 에칭된 실리콘의 전기적 특성 및 표면 morphology)

  • 지희환;최정수;김도우;구경완;왕진석
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2001.07a
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    • pp.279-282
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    • 2001
  • The IBE(ion beam etching)-induced Schottky barrier variation which depends on various etching history related with ion energy, incident angle and etching time has been investigated using voltage-current, capacitance-voltage characteristics of metal-etched silicon contact and morphology of etched surface were studied using AFM(atomic force microscope). For ion beam etched n-type silicons, Schottky barrier is reduced according to ion beam energy. It can be seen that amount of donor-like positive charge created in the damaged layer is proportional to the ion energy. By contrary, for ion beam etched p-type silicons, the Schottky barrier and specific contact resistance are both increased. Not only etching time but also incident angle of ion beam has an effect on barrier height. Taping-mode AFM analysis shows increased roughness RMS(Root-Mean-Square) and depth distribution due to ion bombardment. Annealing in an N$_2$ ambient for 30 min was found to be effective in improving the diode characteristics of the etched samples and minimum annealing temperatures to recover IBE-induced barrier variation were related to ion beam energy.

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Separation of Lithium Isotopes by Tetraazamacrocycles Tethered to Merrifield Peptide Resin

  • Jeon, Youn-Seok;Jang, Nak-Han;Kang, Byung-Moo;Jeon, Young-Shin;Kim, Chang-Suk;Choi, Ki-Young;Ryu, Hai-Il
    • Bulletin of the Korean Chemical Society
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    • v.28 no.3
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    • pp.451-456
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    • 2007
  • Tetraazamacrocyclic ion exchangers tethered to Merrifield peptide resin (DTDM, TTTM) were prepared and the ion exchange capacity of these was characterized. The isotope separation of lithium was determined using breakthrough method of column chromatography. The isotope separation coefficient was strongly dependent on the ligand structure by Glueckauf's theory. We found that the isotope separation coefficients were increased as the values of distribution coefficients were increased. In this experiment the lighter isotope, 6Li was enriched in the resin phase, while the heavier isotope, 7Li in the solution phase. The ion radius of lighter isotope, 6Li was shorter than the heavier isotope, 7Li. The hydration number of lithium ion with the same charge became small as mass number was decreased. Because 6Li was more strongly retained in the resin than 7Li, the isotopes of lithium were separated with subsequent enrichment in the resin phase.

An Experimental Study on the Sorption of Uranium(VI) onto a Bentonite Colloid (벤토나이트 콜로이드로의 우라늄(VI) 수착에 대한 실험적 연구)

  • Baik Min-Hoon;Cho Won-Jin
    • Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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    • v.4 no.3
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    • pp.235-243
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    • 2006
  • In this study, an experimental study on the sorption properties of uranium(VI) onto a bentonite colloid generated from Gyeongju bentonite which is a potential buffer material in a high-level radioactive waste repository was performed as a function of the pH and the ionic strength. The bentonite colloid prepared by separating a colloidal fraction was mainly composed of montmorillonite. The concentration and the size fraction of the prepared bentonite colloid measured using a gravitational filtration method was about 5100 ppm and 200-450 nm in diameter, respectively. The amount of uranium removed by the sorption reaction bottle walls, by precipitation, and by ultrafiltration was analyzed by carrying out some blank tests. The removed amount of uranium was found not to be significant except the case of ultrafiltration at 0.001 M $NaClO_4$. The ultrafiltration was significant in the lower ionic strength of 0.001 M $NaClO_4$ due to the cationic sorption onto the ultrafilter by a surface charge reversion. The distribution coefficient $K_d$ (or pseudo-colloid formation constant) of uranium(VI) for the bentonite colloid was about $10^4{\sim}10^7mL/g$ depending upon pH and ionic strength of $NaClO_4$ and the $K_d$ was highest in the neutral pH around 6.5. It is noted that the sorption of uranium(VI) onto the bentonite colloid is closely related with aqueous species of uranium depending upon geochemical parameters such as pH, ionic strength, and carbonate concentration. As a consequence, the bentonite colloids generated from a bentonite buffer can mobilize the uranium(VI) as a colloidal form through geological media due to their high sorption capacity.

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Synthesis and Characterization of ZnO/TiO2 Photocatalyst Decorated with PbS QDs for the Degradation of Aniline Blue Solution

  • Lee, Jong-Ho;Ahn, Hong-Joo;Youn, Jeong-Il;Kim, Young-Jig;Suh, Su-Jeong;Oh, Han-Jun
    • Korean Journal of Metals and Materials
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    • v.56 no.12
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    • pp.900-909
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    • 2018
  • A $ZnO/TiO_2$ photocatalyst decorated with PbS quantum dots (QDs) was synthesized to achieve high photocatalytic efficiency for the decomposition of dye in aqueous media. A $TiO_2$ porous layer, as a precursor photocatalyst, was fabricated using micro-arc oxidation, and exhibited irregular porous cells with anatase and rutile crystalline structures. Then, a ZnO-deposited $TiO_2$ catalyst was fabricated using a zinc acetate solution, and PbS QDs were uniformly deposited on the surface of the $ZnO/TiO_2$ photocatalyst using the successive ionic layer adsorption and reaction (SILAR) technique. For the PbS $QDs/ZnO/TiO_2$ photocatalyst, ZnO and PbS nanoparticles are uniformly precipitated on the $TiO_2$ surface. However, the diameters of the PbS particles were very fine, and their shape and distribution were relatively more homogeneous compared to the ZnO particles on the $TiO_2$ surface. The PbS QDs on the $TiO_2$ surface can induce changes in band gap energy due to the quantum confinement effect. The effective band gap of the PbS QDs was calculated to be 1.43 eV. To evaluate their photocatalytic properties, Aniline blue decomposition tests were performed. The presence of ZnO and PbS nanoparticles on the $TiO_2$ catalysts enhanced photoactivity by improving the absorption of visible light. The PbS $QDs/ZnO/TiO_2$ heterojunction photocatalyst showed a higher Aniline blue decomposition rate and photocatalytic activity, due to the quantum size effect of the PbS nanoparticles, and the more efficient transport of charge carriers.

Spectroscopic Studies on U(VI) Complex with 2,6-Dihydroxybenzoic acid as a Model Ligand of Humic Acid (분광학을 이용한 흄산의 모델 리간드인 2,6-Dihydroxybenzoic acid와 우라늄(VI)의 착물형성 반응에 관한 연구)

  • Cha, Wan-Sik;Cho, Hye-Ryun;Jung, Euo-Chang
    • Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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    • v.9 no.4
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    • pp.207-217
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    • 2011
  • In this study the complex formation reactions between uranium(VI) and 2,6-dihydroxybenzoate (DHB) as a model ligand of humic acid were investigated by using UV-Vis spectrophotometry and time-resolved laser-induced fluorescence spectroscopy (TRLFS). The analysis of the spectrophotometric data, i.e., absorbance changes at the characteristic charge-transfer bands of the U(VI)-DHB complex, indicates that both 1:1 and 1:2 (U(VI):DHB) complexes occur as a result of dual equilibria and their distribution varies in a pH-dependent manner. The stepwise stability constants determined (log $K_1$ and log $K_2$) are $12.4{\pm}0.1$ and $11.4{\pm}0.1$. Further, the TRLFS study shows that DHB plays a role as a fluorescence quencher of U(VI) species. The presence of both a dynamic and static quenching process was identified for all U(VI) species examined, i.e., ${UO_2}^{2+}$, $(UO_2)_2{(OH)_2}^{2+}$, and $(UO_2)_3{(OH)_5}^+$. The fluorescence intensity and lifetimes of each species were measured from the time-resolved spectra at various ligand concentrations, and then analyzed based on Stern-Volmer equations. The static quenching constants (log $K_s$) obtained are $4.2{\pm}0.1$, $4.3{\pm}0.1$, and $4.34{\pm}0.08$ for ${UO_2}^{2+}$, $(UO_2)_2{(OH)_2}^{2+}$, and $(UO_2)_3{(OH)_5}^+$, respectively. The results of Stern-Volmer analysis suggest that both mono- and bi-dentate U(VI)-DHB complexes serve as groundstate complexes inducing static quenching.

A Study on the Electrochemical Properties of LiNi0.8Co0.2-xMxO2[M=Al] Cathode Materials Prepared by Sol-Gel Method (졸-겔법에 의해 제조된 정극 활물질 LiNi0.8Co0.2-xMxO2[M=Al]의 전기화학적 특성)

  • Han, Chang-Joo;Cho, Won-Il;Cho, Byung-Won;Yun, Kyung-Suk;Jang, Ho
    • Journal of the Korean Electrochemical Society
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    • v.6 no.4
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    • pp.266-270
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    • 2003
  • The $LiN_{0.8}Co_{0.2}O_2$ has shown outstanding electrochemical properties. The microstructure of $LiN_{0.8}Co_{0.2}O_2$ cathode was investigated by using TEM (transmission electron microscopy) and X-ray diffraction techniques. The $LiN_{0.8}Co_{0.2}O_2$ was produced by sol-gel method to synthesize fine particles less than $1{\mu}m$ in the average diameter. In this study, emphasis was given to the examination and interpretation of the microstructural change during charge-discharge cycling experiments, which appeared to be one of the main causes of early degradation of rechargeable batteries. Results showed that the $1{\mu}m$ cathode produced by sol-gel method had high reversible capacity and excellent cycling stability due to its homogeneous distribution of Ni and Co cations on u atomic scale. In particular, the $1{\mu}m$ cathode did not show severe strain induced structural defects or cubic spinel disordering during cycling experiments, which had been observed in the conventional $LiCoO_2$ cathode. The $LiNi_{0.8}Co_{0.2-x}M_x[M=Al]$ compounds show good reversibility but low discharge capacity.

Comparative Crystal Chemistry of Exchanged by Cs-, Cd-, Pb-, and Sr-synthetic Mordenite Using High Resolution X-ray Powder Diffraction (고분해능 X-선 분말 회절을 이용한 Cs-, Cd-, Pb-, Sr-으로 치환된 합성 모데나이트의 격자상수 비교 연구)

  • Lee, Soojin;Lee, Hyunseung;Seoung, Donghoon;Kim, Pyosang;Kim, Hyeonsu;Lee, Yongmoon
    • Korean Journal of Mineralogy and Petrology
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    • v.35 no.3
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    • pp.345-353
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    • 2022
  • This study aimed to fundamentally understand changes of cell parameters of cation-exchanged mordenites using high resolution X-ray powder diffraction for studies that immobilization of various heavy metal cation using synthesis mordenite (Na6.6Al6.6Si41.4O96·20.4H2O, Na-MOR). As a results of measurement by Thermogravimetric analysis (TGA), it was confirmed that 19.4, 20.4 water molecules per unit cell were present in monovalent-cation substituted MOR (Cs-MOR, Na-MOR), and 21, 23.1, 23.2 water molecules per unit cell were present in divalent-cation substituted MOR (Pb-MOR, Sr-MOR, Cd-MOR). The space group of all the samples were identified as Cmcm belonging to the orthorhombic crystal system. Compared to Na-MOR, starting material, relative peak intensity of (110) and (200) is significantly changed after cation substitution whereas peak position is almost similar. Also, (220) peak that was not found in Na-MOR was clearly observed in Pb-, Cd- and Sr-exchanged MOR. Thus, it was estimated that changes of atomic distribution usually occurred on ab-plane while changes of cell parameters were little. Detailed changes in the cell parameters of cation-exchanged mordenites were derived from whole profile fitting method using the GSAS suite program. Changes in the axial lengths and unit cell volume of cation substitution showed different relationship depending on ionic radius and charge number. In case of monovalent-cation substituted MOR, the length of a-axis increases whereas the length of b- and c-axis decrease by absorbed cation radius. In the case of divalent-cation exchanged MOR, the length of a-axis usually decreases while the length of b- and c-axis increases by cation radius. It was confirmed that unit cell volume of monovalent and divalent cation substituted MORs had an independent tendency by cation radius.