第一原理計算による安全、低コスト元素を用いた透明伝導体の開発

• Project/Area Number: 20613002
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Element strategy
• Research Institution: National Institute of Advanced Industrial Science and Technology (2009-2011); The University of Tokyo (2008)
• Principal Investigator: NAKAMURA Hisao 独立行政法人産業技術総合研究所, ナノシステム研究部門, 研究員 (30345095)
• Project Period (FY): 2009 – 2011
• Project Status: Completed (Fiscal Year 2011)
• Budget Amount: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000); Fiscal Year 2010: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2009: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2008: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
• Keywords: 元素戦略 / 計算化学 / 第一原理計算 / 材料科学 / 計算物理

Research Abstract

In this study, we developed first principles theory for material design, in particular, analysis of the relation between doping techniques and new electronic device property in the view of chemical-bond theory. To apply our simulation method to designing alternative material of rare-metal system based, we focused on Nb-doped TiO2, which is one of the most promising alternative material for ITO transparent electrodes.

Research Products

• [Journal Article] First-Principles Study for Detection of Inelastic Electron Transport in Molecular Junctions by Internal Substitution (2010)
  • Author(s): H. Nakamura
  • Journal Title: J. Phys. Chem. C Volume: 114 Issue: 28 Pages: 12280-12289
  • DOI: 10.1021/jp9114223
  • Peer Reviewed
• [Journal Article] DFT-Based Theoretical Calculations of Nb-and W-Doped Anatase TiO2 : Complex Formation between W Dopants and Oxygen Vacancies (2010)
  • Author(s): H. Kamisaka, T. Suenaga, H. Nakamura and K. Yamashita
  • Journal Title: J. Phys. Chem. C. Volume: 114 Issue: 29 Pages: 12777-12783
  • DOI: 10.1021/jp104355q
  • Peer Reviewed
• [Journal Article] First-Principles Study for Detection of Inelastic Electron Transport in Molecular Junctions by Internal Substitution (2010)
  • Author(s): H.Nakamura
  • Journal Title: Journal of Physical Chemistry C Volume: 114 Pages: 12280-12289
  • Peer Reviewed
• [Journal Article] Effect of Anchoring Group Position on Formation and Conductance of a Single Disubstituted Benzene Molecule Bridging Au Electrodes : Change of Conductive Molecular Orbital and Electron Pathway (2010)
  • Author(s): M.Kiguchi, H.Nakamura, Y.Takahashi, T.Takahashi, T.Ohto
  • Journal Title: Journal of Physical Chemistry C Volume: 114 Pages: 22254-22261
  • Peer Reviewed
• [Journal Article] DFT-based Theoretical Calculations of Nb- and W-doped Anatase TiO2 : Complex Formation between W dopants and Oxygen Vacancies (2010)
  • Author(s): K.Kamisaka, T.Suenaga, H.Nakamura, K.Yamashita
  • Journal Title: Journal of Physical Chemistry C Volume: 114 Pages: 12777-12783
  • Peer Reviewed
• [Journal Article] First-Principle Calculations of Solvated Electrons at Protic Solvent-TiO2Interfaces with Oxygen Vacancies (2009)
  • Author(s): T. Koitaya, H. Nakamura and K. Yamashita
  • Journal Title: J. Phys. Chem. C. Volume: 113 Issue: 17 Pages: 7236-7245
  • DOI: 10.1021/jp809596q
  • Peer Reviewed
• [Journal Article] First-Principle Calculations of Solvated Electrons at Protic Solvent-TiO2 Interfaces with Oxygen Vacancies (2009)
  • Author(s): K.Koitaya, H.Nakamura, K.Yamashita
  • Journal Title: Journal of Physical Chemistry C Volume: 113 Pages: 7236-7245
  • Peer Reviewed
• [Journal Article] Efficient ab initio method for inelastic transport in nanoscale devices : Analysis of inelastic electron tunneling spectroscopy (2008)
  • Author(s): H. Nakamura, K. Yamashita, A. R. Rocha, and S. Sanvito
  • Journal Title: Phys. Rev. B. Volume: 78 Issue: 23
  • DOI: 10.1103/physrevb.78.235420
  • Peer Reviewed
• [Presentation] Nb-およびW-ドープしたアナターゼ型酸化チタンのドーパント-酸素欠陥複合体の理論研究 (2010)
  • Author(s): 神坂英幸、末永貴洋、中村恒夫、山下晃一
  • Organizer: 日本化学会第90春季年会
  • Place of Presentation: 近畿大学本部キャンパス
  • Year and Date: 2010-03-26
• [Presentation] Nb -およびW-ドープしたアナターゼ型酸化チタンのドーパント-酸素欠陥複合体の理論研究 (2010)
  • Author(s): 神坂英幸、末永貴洋、中村恒夫、山下晃一
  • Organizer: 日本化学会第90春季年会
  • Place of Presentation: 近畿大学
  • Year and Date: 2010-03-26
• [Presentation] 分子へのドーピングによる単一分子電気伝導、非弾性電流変化の解析 (2009)
  • Author(s): 中村恒夫
  • Organizer: 日本物理学会秋季大会
  • Place of Presentation: 熊本大学黒髪キャンパス
  • Year and Date: 2009-09-25
• [Presentation] Theoretical Study of the Electronic Conductivity in Nb-doped TiO2 (2008)
  • Author(s): T. Suenaga, H. Nakamura, K. Kamisaka, and K. Yamashita
  • Organizer: WATOC2008
  • Place of Presentation: シドニー
  • Year and Date: 2008-09-16
• [Presentation] Theoretical Study of the Electronic Conductivity in Nb-doped TiO2 (2008)
  • Author(s): T. Suenaga, H. Nakamura, K. Kamisak
  • Organizer: WATOC 2008
  • Place of Presentation: シドニー
  • Year and Date: 2008-09-16
• [Book] Theoretical aspects of charge transfer/transport at interfaces and reaction dynamics, in Molecular Nano dynamics, Vol.II : Active Surfaces, Single Crystal and Single Biocells, (Ed.H.Fukumura, M.Irie, Y.Iwasawa, H.Masuhara, and K.Uosaki) (2009)
  • Author(s): H.Nakamura, K.Yamashita
  • Total Pages: 43
  • Publisher: WILEY-VCH