Study on the Role of Oxygen Vacancies of Indium Tin Oxide by Density Functional Theory and Accelerated Quantum Chemical Molecular Dynamics Method

スポンサーリンク

概要

• 論文の詳細を見る

• We report a theoretical study on the electronic structures and band structure of indium oxide (In_2O_3) and indium tin oxide (ITO) with and without oxygen vacancy. The geometries of indium oxide and ITO with and without oxygen vacancies were optimized using density functional theory under DMol^3 package. Based on these optimized structures, the electronic and optical properties of indium oxide and ITO with oxygen vacancy and without oxygen vacancy were calculated by using accelerated quantum chemical molecular dynamics program "Colors". Moreover, carrier concentration, mobility and electrical conductivity of indium oxide and ITO with oxygen vacancy are calculated by theoretical method at the first time.

• 社団法人電子情報通信学会の論文
• 2005-09-30

著者

• Kumagai M

  Materials And Structures Laboratory Tokyo Institute Of Technology

• Tsuboi Hideyuki

  Department of Cardiology, Ogaki Municipal Hospital

• Del Carpio

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Miyamoto A

  New Ind. Creation Hatchery Center Tohoku Univ.

• Kawasaki M

  Institute For Materials Research (imr) Tohoku University

• LV Chen

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University

• KOYAMA Michihisa

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University

• MIYAMOTO Akira

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University

• Lv Chen

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Kubo Momoji

  Department Of Molecular Chemistry And Engineering Tohoku University

• Kubo Momoji

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Endou Akira

  Dep. Of Applied Chemistry Graduate School Of Engineering Tohoku Univ.

• WANG Xiaojing

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University

• GOVINDASAMY Agalya

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University

• Wang Xiaojing

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Endou Akira

  Institute of Fluid Science, Tohoku University

• Kawasaki Masashi

  Department Of Applied Biological Science Tokyo Noko University

• Tsuboi Hideyuki

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Miyamoto Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Agalya Govindasamy

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Koyama Michihisa

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Kawasaki Masashi

  Riken Advanced Sci. Inst. Saitama Jpn

• Delcarpio Carlos

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Kumagai M

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Wang Xiaojing

  Department Of Applied Chemistry Faculty Of Engineering Osaka University

• Kawasaki Masashi

  Quantum-phase Electronics Center (qpec) And Department Of Applied Physics University Of Tokyo

関連論文

• 三次元多孔質構造に基づく色素増感TiO_2電極の電子移動シミュレーション(プロセス科学と新プロセス技術)
• ナノスケルトン創製のための実験融合計算化学によるマルチスケールシミュレーション
• ナノスケルトン創製におけるマランゴニ対流の影響解析
• Theoretic Study of Electronic and Electrical Properties for Nano-Structural ZnO
• Crystal Structure and Valence Distribution of [(LaMnO_3)_m(SrMnO_3)_m]_n Artificial Superlattices(Condensed matter: structure and mechanical and thermal properties)
• 発光材料の構造とキャリア移動特性に関する計算化学的解析(プロセス科学と新プロセス技術)
• 色素増感型太陽電池のためのマルチスケールシミュレータの開発(プロセス科学と新プロセス技術)
• Experimental Elucidation: Microscopic Mechanism of Resonant X-Ray Scattering in Manganite Films (Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties)
• 計算化学手法によるダイヤモンドライクカーボン(DLC)の摩擦特性・微細構造の検討(プロセス科学と新プロセス技術)
• 量子分子動力学法によるダイヤモンドライクカーボン膜生成過程の検討(プロセス科学と新プロセス技術)
• 計算化学によるプラズマディスプレイ用電極保護膜材料の二次電子放出特性評価(プロセス科学と新プロセス技術)
• 超高速化量子分子動力学法に基づく構造解析・分光シミュレータの開発とシリコン半導体への応用(プロセス科学と新プロセス技術)
• 実験との融合を指向した計算化学手法による蛍光体の構造解析(プロセス科学と新プロセス技術)
• Effects of Simultaneous Dietary Fish Oil Ingestion and Sulfur Amino Acid Supplementation on the Lipid Metabolism in Hepatoma-Bearing Rats with Hyperlipidemia
• PE-490 Left Anterior Fascicular Ventricular Tachycardia may Develop in Structural Heart Disease(PE082,Ventricular Arrhythmia (Clinical/Diagnosis/Treatment) (A),Poster Session (English),The 73rd Annual Scientific Meeting of the Japanese Circulation Society
• PE-490 Left Anterior Fascicular Ventricular Tachycardia may Develop in Structural Heart Disease(PE082,Ventricular Arrhythmia (Clinical/Diagnosis/Treatment) (A),Poster Session (English),The 73rd Annual Scientific Meeting of the Japanese Circulation Society
• PJ-500 Primary-Prevention ICD with Class I/IIa Indication may Benefit Patients with Ischemic Cardiomyopathy Comparably to Secondary Prevention : Single Center Retrospective Study(PJ084,CRT (M),Poster Session (Japanese),The 73rd Annual Scientific Meeting o
• 三次元多孔質シミュレータの固体酸化物燃料電池燃料極微細構造最適化への応用と燃料極性能指数の提案
• 計算化学の応用展開
• マルチスケール配線寿命予測シミュレータの開発とCu配線への応用(プロセス科学と新プロセス技術)
• ペロブスカイト型BaTiO_3の誘電特性解析のための超高速化量子分子動力学法の開発(プロセス科学と新プロセス技術)
• 固体高分子形燃料電池触媒層に対するマルチスケール計算化学アプローチ
• 触媒表面ダイナミクス解析を目的とした超高速化量子分子動力学法の開発
• 複数成分を扱える自動車触媒の経時劣化特性シミュレータの開発と応用
• 不規則性多孔体微細構造最適化のための三次元多孔質シミュレータPOCO^2の開発と応用
• 産業革新のための実践的コンピュータ化学 : 触媒研究への応用
• Serum Lipid Levels Correlate with Solid Tumor Weight in Hepatoma-Bearing Rats Fed Dietary Fish Oil
• Comparison of the Changes in Lipid Metabolism between Hepatoma-bearing and Lipopolysaccharide-treated Rats
• Influences of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation
• Tight-Binding Quantum Chemistry Study on Excitation Properties of Perylene with Acrylic Acid on Anatase (001) Surface
• SCF-Tight-Binding 量子分子動力学計算プログラム Colors の開発とマルチフィジックス現象ダイナミクスへの応用
• A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
• Tight-Binding Quantum Chemical Molecular Dynamics Study on Interfacial Electron Transfer in Dye-Sensitized Anatase (001) Surface
• Development of Multi-Scale Electrical Conductivity Simulator with the Joule Heating Module and its Application to Polycrystalline SiO_2
• Influence of Chemical Topology on the Electrical Properties of Carbon Black-A Theoretical Study
• PE-200 Assessment of Left Ventricular Dyssynchrony in Patients with Systolic Dysfunction by Regional Wall Motion Analysis of ECG-Gated Myocardial Perfusion SPECT(Heart failure, clinical(09)(M),Poster Session(English),The 72nd Annual Scientific Meeting of
• OE-219 The Prevention of Contrast-Induced Nephropathy and Renal Protective Effect by Carperitide(Kidney/Renal circulation(01)(H),Oral Presentation(English),The 72nd Annual Scientific Meeting of the Japanese Circulation Society)
• PJ-683 Dose "The Bigger the better" Hold True in SFA Intervention?(Peripheral circulation/Vascular disease-5, The 71st Annual Scientific Meeting of the Japanese Circulation Society)
• PJ-279 Left Anterior Fascicular Ventricular Tachycardia Associated with Structural Heart Disease(Arrhythmia, diagnosis/pathophysiology/EPS-13, The 71st Annual Scientific Meeting of the Japanese Circulation Society)
• PJ-133 Increased Intimal Hyperplasia Volume in the Edges of Overlapping Cypehr Stents(Restenosis basic/clinical-3, The 71st Annual Scientific Meeting of the Japanese Circulation Society)
• 自動化超高速化量子分子動力学法の開発とシリコン酸化膜形成の反応解析への応用(プロセス科学と新プロセス技術)
• 計算化学によるSi/SiC量子ドット太陽電池におけるキャリアトラップの解析(プロセス科学と新プロセス技術)
• 自動化超高速化量子分子動力学法によるシリコン表面のドライ・ウェットおよびラジカル酸化反応シミュレーション(プロセス科学と新プロセス技術)
• ルミネッセンス計算化学による高分子発光材料/陰極界面の電子移動解析(プロセス科学と新プロセス技術)
• 材料情報学による母体結晶からのEu^付活蛍光体の発光特性予測(プロセス科学と新プロセス技術)
• 分子シミュレーションによるSiウェハ表面状態と分子衝突速度の吸着挙動に与える影響
• 自動化超高速化量子分子動力学法の開発とシリコン表面のドライ・ウェットおよびラジカル酸化反応シミュレーション(プロセス・デバイス・回路シミュレーション及び一般)
• Development of a Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics
• Development of the multi-scale simulator for the dye-sensitized TiO_2 nanoporous electrode based on quantum chemical calculation
• Theoretical Study on the Photophyscial Properties of an Efficient Sensitizer for Nanocrystalline TiO_2-Based Solar Cells
• A Theoretical Approach for Developing New p-Type Transparent Conducting Metal Oxide
• Theoretical Study on the Photophyscial Properties of an Efficient Sensitizer for Nanocrystalline TiO_2-Based Solar Cells
• Development of A Combined Thermal Conductivity Prediction Simulator Including Conduction Electron and Lattice Vibration Effects
• Theoretical Study on the Electronic and Structural Properties of p-Type Transparent Conducting Metal Oxides
• Development of Accelerated Large-Scale Electronic Structure Calculation Program for Designing of Rare Earth Phosphors
• Study on the Role of Oxygen Vacancies of Indium Tin Oxide by Density Functional Theory and Accelerated Quantum Chemical Molecular Dynamics Method
• Theoretical simulation on the excited state properties : Effect of lanthanide ion dopant in yttrium oxide and yttrium oxy-sulphide
• A Theoretical Study on Influence of Oxygen Vacancies on the Electronic Properties of Indium Oxide and Indium Tin Oxide
• A Theoretical Study : Effect of Eu and Er ion Dopant on the Electronic Excitations of Yttrium Oxide and Yttrium Oxy-Sulphide
• Temperature-Dependent Soft X-ray Photoemission and Absorption Studies of Charge Disproportionation in La_Sr_xFeO_3(Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties)
• Accelerated Quantum Chemical Molecular Dynamics Study on the Properties of Organic Light-Emitting Diodes
• Theoretical characterization of ground and low lying excited state of poly(3,4-ethylenedioxythiophene) and poly(4-styrenesulfonate)
• Molecular Dynamics and Quantum Chemical Molecular Dynamics Approach to Design of MgO Protecting Layer in Plasma Display
• Theoretical Design of MgO Protecting Layer in Plasma Display by New Kinetic Monte Carlo Simulator
• Magnetic Domain Structures Governed by Granular Morphology in La_Sr_MnO_3 Thin Films as Probed by Low-Temperature Magnetic Force Microscopy
• Quantitative Conductivity Mapping of SrTiO_3-LaAlO_3-LaTiO_3 Ternary Composition-Spread Thin Film by Scanning Microwave Microscope
• Computational Chemistry Study of Diamond-like Carbon : Functions and Structure Control by Frictional Force
• Theoretical Study on Electronic and Electrical Properties of Nano Structural ZnO
• Theoretical study on the electrical properties of conducting carbon based materials
• Dielectric Breakdown Simulation by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
• Development of New Calculation Method for Rare Earth Element and Large Scale Electronic Structure Calculation of Blue Phosphor BaMgAl_O_:Eu^
• Chemical trend of Fermi-level shift in transition metal-doped TiO2 films
• Molecular layer-by-layer growth of C-60 thin films by continuous-wave infrared laser deposition
• Temperature Dependence of Absorption Spectra in Anatase TiO_2 Epilayers
• Temperature Dependence of Absorption Spectra in Anatase TiO_2 Epilayers
• Mg_xZn_O Films with a Low Residual Donor Concentration (
• Mg_xZn_O-Based Schottky Photodiode for Highly Color-Selective Ultraviolet Light Detection
• Room Temperature Ferromagnetic Semiconductor Rutile Ti_Co_xO_ Epitaxial Thin Films Grown by Sputtering Method
• Plasma-assisted Molecular Beam Epitaxy of High Optical Quality MgZnO Films on Zn-polar ZnO Substrates
• High Electron Mobility Exceeding 10^4cm^2V^ s^ in Mg_xZn_O/ZnO Single Heterostructures Grown by Molecular Beam Epitaxy
• Analysis of Time-Resolved Donor-Acceptor Photoluminescence of N-Doped ZnO
• Photo-Irresponsive Thin-Film Transistor with Mg_xZn_O Channel
• Shifting Donor-Acceptor Photoluminescence in N-doped ZnO(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Blue Light-Emitting Diode Based on ZnO
• Metallic LaTiO_3 / SrTiO_3 Superlattice Films on the SrTiO_3(100) Surface
• A Ferromagnetic Oxide Semiconductor as Spin Injection Electrode in Magnetic Tunnel Junction
• Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
• Theoretical Investigation of Electrical and Electronic Properties of Carbon Materials
• Investigation of the Electrical and Electronic Properties of Semiconductor Oxide Gas Sensors by Tight-Binding Quantum Calculations
• Theoretical investigation on the electronic properties of conjugated double and triple bond linear carbon chains
• Comparison of the Effects on Lipid Metabolism of Dietary Methionine and Cystine between Hepatoma-Bearing and Normal Rats
• High-Throughput Screening of Ultraviolet-Visible Magnetooptical Properties of Spinel Ferrite (Zn, Co)Fe_2O_4 Solid Solution Epitaxial Film by a Composition-Spread Approach
• 大規模量子化学計算手法によるPt担持触媒の相互作用評価
• Excited State Study of Europium Oxide and Europium Sulphide using Quantum Chemical Method
• Development of Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Boron Implantation Process into Pre-amorphized Silicon Substrate
• Development of Electric Conductivity Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics
• Depth Profile Prediction on Low Energy Boron Implantation Process by Tight-Binding Quantum Chemical Molecular Dynamics
• 123 SCF-Tight-Binding量子分子動力学法によるトライボケミカル反応ダイナミクスシミュレーション(OS1.固体物理/流体物理のマルチフィジックス/マルチスケール解析(7),オーガナイズドセッション)
• 機械工学分野におけるコンピュータ化学の役割と今後の発展
• Seasonal variations of sugars in atmospheric particulate matter from Gosan, Jeju Island: Significant contributions of airborne pollen and Asian dust in spring

もっと見る 閉じる

スポンサーリンク