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Effect of B-Cation Doping on Oxygen Vacancy Formation and Migration in LaBO3: A Density Functional Theory Study

  • Kwon, Hyunguk;Park, Jinwoo;Kim, Byung-Kook;Han, Jeong Woo
    • Journal of the Korean Ceramic Society
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    • v.52 no.5
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    • pp.331-337
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    • 2015
  • $LaBO_3$ (B = Cr, Mn, Fe, Co, and Ni) perovskites, the most common perovskite-type mixed ionic-electronic conductors (MIECs), are promising candidates for intermediate-temperature solid oxide fuel cell (IT-SOFC) cathodes. The catalytic activity on MIEC-based cathodes is closely related to the bulk ionic conductivity. Doping B-site cations with other metals may be one way to enhance the ionic conductivity, which would also be sensitively influenced by the chemical composition of the dopants. Here, using density functional theory (DFT) calculations, we quantitatively assess the activation energies of bulk oxide ion diffusion in $LaBO_3$ perovskites with a wide range of combinations of B-site cations by calculating the oxygen vacancy formation and migration energies. Our results show that bulk oxide ion diffusion dominantly depends on oxygen vacancy formation energy rather than on the migration energy. As a result, we suggest that the late transition metal-based perovskites have relatively low oxygen vacancy formation energies, and thereby exhibit low activation energy barriers. Our results will provide useful insight into the design of new cathode materials with better performance.

Fabrication, Optoelectronic and Photocatalytic Properties of Some Composite Oxide Nanostructures

  • Zou, C.W.;Gao, W.
    • Transactions on Electrical and Electronic Materials
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    • v.11 no.1
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    • pp.1-10
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    • 2010
  • This is an overview paper reporting our most recent work on processing and microstructure of nano-structured oxides and their photoluminescence and photo-catalysis properties. Zinc oxide and related transition metal oxides such as vanadium pentoxide and titanium dioxide were produced by a combination of magnetron sputtering, hydrothermal growth and atmosphere controlled heat treatment. Special morphology and microstructure were created including nanorods arrays, core-brushes, nano-lollipops and multilayers with very large surface area. These structures showed special properties such as much enhanced photoluminescence and chemical reactivity. The photo-catalytic properties have also been promoted significantly. It is believed that two factors contributed to the high reactivity: the large surface area and the interaction between different oxides. The transition metal oxides with different band gaps have much enhanced photoluminescence under laser stimulation. Use of these complex oxide structures as electrodes can also improve the energy conversion efficiency of solar cells. The mixed oxide complex may provide a promising way to high-efficiency photo emitting materials and photo-catalysts.

Regulation of precursor solution concentration for In-Zn oxide thin film transistors

  • Chen, Yanping;He, Zhongyuan;Li, Yaogang;Zhang, Qinghong;Hou, Chengyi;Wang, Hongzhi
    • Current Applied Physics
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    • v.18 no.11
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    • pp.1300-1305
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    • 2018
  • The tunable electronic performance of the solution-processed semiconductor metal oxide is of great significance for the printing electronics. In current work, transparent thin-film transistors (TFTs) with indium-zinc oxide (IZO) were fabricated as active layer by a simple eco-friendly aqueous route. The aqueous precursor solution is composed of water without any other organic additives and the IZO films are amorphous revealed by the X-ray diffraction (XRD). With systematic studies of atomic force microscopy (AFM), X-ray photoemission spectroscopy (XPS) and the semiconductor property characterizations, it was revealed that the electrical performance of the IZO TFTs is dependent on the concentration of precursor solution. As well, the optimum preparation process was obtained. The concentrations induced the regulation of the electronic performance was clearly demonstrated with a proposed mechanism. The results are expected to be beneficial for development of solution-processed metal oxide TFTs.

Technological Trends in a local anodization (국부적 양극산화 기술 동향)

  • Kwang-Mo Kang;Sumin Choi;Yoon-Chae Nah
    • Journal of the Korean institute of surface engineering
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    • v.56 no.2
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    • pp.115-124
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    • 2023
  • Anodization is an electrochemical process that electrochemically converts a metal surface into an oxide layer, resulting in enhanced corrosion resistance, wear resistance, and improved aesthetic appearance. Local anodization, also known as selective anodization, is a modified process that enables specific regions or patterns on the metal surface to undergo anodization instead of the entire surface. Several methods have been attempted to produce oxide layers via localized anodic oxidation, such as using a mask or pre-patterned substrate. However, these methods are often intricate, time-consuming, and costly. Conversely, the direct writing or patterning approach is a more straightforward and efficient way to fabricate the oxide layers. This review paper intends to enhance our comprehension of local anodization and its potential applications in various fields, including the development of nanotechnologies. The application of anodization is promising in surface engineering, where the anodic oxide layer serves as a protective coating for metals or modifies the surface properties of materials. Furthermore, anodic oxidation can create micro- and nano-scale patterns on metal surfaces. Overall, the development of efficient and cost-effective anodic oxidation methods is essential for the advancement of various industries and technologies.

Comparison of Different Theory Models and Basis Sets in Calculations of TPOP24N-Oxide Geometry and Geometries of meso-Tetraphenyl Chlorin N-Oxide Regioisomers

  • Choe, Sang-Joon
    • Bulletin of the Korean Chemical Society
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    • v.33 no.9
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    • pp.2861-2866
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    • 2012
  • Results of the comparisons of various density functional theory (DFT) methods with different basis sets for predicting the molecular geometry of TPOP24N-Oxide macrocycle, an oxoporphyrin N-oxide, are reported in this paper. DFT methods, including M06-2X, B3LYP, LSDA, B3PW91, PBEPBE, and BPV86, are examined. Different basis sets, such as 6-$31G^*$, 6-31+G (d, p), 6-311+G (d, p), and 6-311++G (d, p), are also considered. The M06-2X/6-$31G^*$ level is superior to all other density functional methods used in predicting the geometry of TPOP24N-Oxide. The geometries of regioisomeric chlorin N-oxide and oxoporphyrin N-oxide are reported using M06-2X/6-$31G^*$ method. The geometry effects of oxoporphyrin and chlorin N-oxide regioisomers are increased ${\beta}-{\beta}$ bond lengths by N-oxidation because the bond overlap index due to charge transfers is decreased. In N-oxidation ring (II, III), angles that include ${\beta}-{\beta}$ bond length increase as the bond overlap index of ${\beta}-{\beta}$ bond is decreased by N-oxidation. The potential energy surfaces of chlorin N-oxide and oxoporphyrin N-oxide are explored by M06-2X/6-$31G^*$, and single-point calculations are performed at levels up to M06-2X/6-311++G (d, p). Total and relative energies are then calculated. The results indicate that chlorin 24 N-oxides are more stable than chlorin 22 N-oxides in chlorin N-oxide regioisomers. Moreover, TPOP24N-Oxide is less stable than TPOP22N-Oxide.

The Estimation of the Extent of Weathering using Fractal Dimension through a Comparison with Chemical Characteristic (화학적 특성과의 비교 분석을 통한 프랙탈 차원을 이용한 풍화도 추정)

  • Noh, Soo-Kack;Son, Young-Hwan;Bong, Tae-Ho;Park, Jae-Sung
    • Journal of The Korean Society of Agricultural Engineers
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    • v.54 no.2
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    • pp.127-135
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    • 2012
  • The processes of chemical and physical weathering occur simultaneously. The objective of this study was to estimate the degree weathered using fractal dimension through comparison with chemical characteristic of soil samples from Pohang (PH) and Kimpo (KP). Comparing chemical characteristics with fractal dimension, $SiO_2$, $Na_2O$, $K_2O$ content decreased and loss of ignition increased as fractal dimension increased. And fractal dimension showed high correlation with CWI while ATI, STI CIW, PI, CIA and RR demonstrated different degrees of correlation with fractal dimension. The tendency of the changes in oxide content and chemical weathering index with increasing fractal dimension appeared to be similar with the chemical changes due to weathering. Therefore, fractal dimension could be a good indicator representing the extent of weathering and chemical changes.

The study on the electrical characteristics of oxide thin film transistors with different annealing processes (열처리 공정에 따른 산화물 박막 트랜지스터의 전기적 특성에 관한 연구)

  • Park, Yu-Jin;Oh, Min-Suk;Han, Jeong-In
    • Proceedings of the KIEE Conference
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    • 2011.07a
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    • pp.25-26
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    • 2011
  • In this paper, we investigated the effect of various annealing processes on the electrical characteristics of oxide thin film transistors (TFTs). When we annealed the TFT devices before and after source/drain (S/D) process, we could observe the different electrical characteristics of oxide TFTs. When we annealed the TFTs after deposition of transparent indium zinc oxide S/D electrodes, the annealing process decreased the contact resistance but increased the resistivity of S/D electrodes. The field effect mobility, subthreshold slope and threshold voltage of the oxide TFTs annealed before and after S/D process were 5.83 and 4.47 $cm^2$/Vs, 1.20 and 0.82 V/dec, and 3.92 and 8.33 V respectively. To analyze the differences, we measured the contact resistances and the carrier concentrations using transfer length method (TLM) and Hall measurement.

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Annealing Temperature Dependence on the Physicochemical Properties of Copper Oxide Thin Films

  • Park, J.Y.;Kwon, T.H.;Koh, S.W.;Kang, Y.C.
    • Bulletin of the Korean Chemical Society
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    • v.32 no.4
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    • pp.1331-1335
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    • 2011
  • We report the results of the characterization of Cu oxide thin films deposited by radio frequency (r.f.) magnetron sputtering at different annealing temperatures. The deposited Cu oxide thin films were investigated by scanning electron microscopy, spectroscopic ellipsometry, X-ray diffraction, atomic force microscopy, Xray photoelectron spectroscopy, and contact angle measurements. The thickness of the films was about 180 nm and the monoclinic CuO phase was detected. The $CuO_2$ and $Cu(OH)_2$ phases were grown as amorphous phase and the ratio of the three phases were independent on the annealing temperature. The surface of Cu oxide films changed from hydrophilic to hydrophobic as the annealing temperature increased. This phenomenon is due to the increase of the surface roughness. The direct optical band gap was also obtained and laid in the range between 2.36 and 3.06 eV.

Synthesis and Characterization of Graphene Counter Electrode By Electrophoretic Deposition for Dye-Sensitized Solar Cells

  • Choe, Yun-Su;Gong, Jae-Seok;Choe, Hyeon-Gwang;Jeon, Min-Hyeon
    • Proceedings of the Korean Vacuum Society Conference
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    • 2013.02a
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    • pp.160-160
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    • 2013
  • Dye-sensitized solar cells (DSSCs) have attracted much attention because of their moderate light-to-electricity conversion efficiency, easy fabrication, and low cost. At present, platinum (Pt) is used as a counter electrode in DSSCs. However, it is found that Pt dissolves in iodide electrolyte solutions and creates chemical compound such as PtI4 and H2PtI6. Carbon based materials are one of candidates for a counter electrode of DSSCs. We prepare two types of graphite oxides by different chemical treatments; original graphite oxide, hydrazine treated graphite oxide. Each graphite oxide and magnesium nitrate dispersed in deionized water are prepared as solutions for electrophoretic deposition (EPD). Each graphite oxide electrode is deposited on fluorine-doped tin oxide (FTO) substrate by EPD method. Structural and electrochemical properties of each electrode are investigated by field-emission scanning electron microscopy and electrochemical impedance spectroscopy, respectively.

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CMP Properties of Oxide Film with Various Pad Conditioning Temperatures (CMP 패드 컨디셔닝 온도에 따른 산화막의 연마특성)

  • Choi, Gwon-Woo;Kim, Nam-Hoon;Seo, Yong-Jin;Lee, Woo-Sun
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.18 no.4
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    • pp.297-302
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    • 2005
  • Chemical mechanical polishing(CMP) performances can be optimized by several process parameters such as equipment and consumables (pad, backing film and slurry). Pad properties are important in determining removal rate and planarization ability of a CMP process. It is investigated the performance of oxide CMP process using commercial silica slurry after the pad conditioning temperature was varied. Conditioning process with the high temperature made the slurry be unrestricted to flow and be hold, which made the removal rate of oxide film increase. The pad became softer and flexible as the conditioning temperature increases. Then the softer pad provided the better surface planarity of oxide film without defect.