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2005 Fiscal Year Final Research Report Summary

Computational design and fabrication of novel functional materials based on tin oxide

Research Project

Project/Area Number 16360328
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Inorganic materials/Physical properties
Research InstitutionKYOTO UNIVERSITY

Principal Investigator

TANAKA Isao  Kyoto University, Engineering, Professor, 工学研究科, 教授 (70183861)

Co-Investigator(Kenkyū-buntansha) NISHITANI Shigeto  Kwansei Gakuin Univ., Science & Technology, Professor, 理工学部, 教授 (50192688)
NAKAHIRA Atsushi  Osaka Prefecture University, Engineering, Professor, 工学研究科, 教授 (90172387)
Project Period (FY) 2004 – 2005
Keywordstin oxide / first-principles calculation / surface / molecule adsorption / gas sensor / thin film / solid solution / metastable phase
Research Abstract

Novel gas sensing and p-type conducting properties of tin dioxide (SnO_2) have been explored using a combined theoretical and experimental approach. A computational method to predict the properties under a given gas pressure and temperature has been developed, by combining phonon calculation based on first-principles projector augmented wave method, cluster expansion technique, and Monte Carlo simulation. It is demonstrated that using this approach phase transition behaviors and phase boundaries are well reproduced for binary and ternary oxide systems. Appling to molecule adsorption on SnO_2 surfaces, adsorption energy is shown to significantly depend on surface planes and atomic structures. It also has a strong dependence on ambient atmosphere and temperature. Based on the results, a guideline for the design of surface structures with superb sensing properties is suggested.
Calculations have been conducted as well for various dopants in SnO_2 in order to examine its potential p-type conductivity. A heavy doping of impurities having a large size mismatch with Sn results in the formation of impurity-induced bands in the band gap. It is suggested that the conductivity can be altered by controlling the impurity bands. Pulsed laser deposition of doped SnO_2 films has been made on the basis of the theoretical prediction.

  • Research Products

    (24 results)

All 2006 2005 2004

All Journal Article (24 results)

  • [Journal Article] Tuning the chemical functionality of a gas sensitive material : Water adsorption on SnO_2(101)2006

    • Author(s)
      M.Batzill
    • Journal Title

      Surf. Sci. 600(4)

      Pages: L29-L32

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations2006

    • Author(s)
      T.Tohei
    • Journal Title

      Phys. Rev. B 73(6)

      Pages: 064304-1-7

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Tuning the chemical functionality of a gas sensitive material : Water adsorption on SnO_2(101)2006

    • Author(s)
      M.Batzill et al.
    • Journal Title

      Surf.Sci. 600

      Pages: L29-L32

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations2006

    • Author(s)
      T.Tohei et al.
    • Journal Title

      Phys.Rev.B 73

      Pages: 064304-1-064304-7

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Cubic and orthorhombic structures of aluminum hydri de Al H3 predicted by a first-principles study2005

    • Author(s)
      X.Ke
    • Journal Title

      Phys. Rev. B 71(18)

      Pages: 184107-1-7

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] First-principles study of the effect of lattice vibrations on Cu nucleation free energy in Fe-Cu alloys2005

    • Author(s)
      K.Yuge
    • Journal Title

      Phys. Rev. B 72(17)

      Pages: 174201-1-7

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] XANES and ELNES in ceramic science2005

    • Author(s)
      I.Tanaka
    • Journal Title

      J. Am. Ceram. Soc. 88(8)

      Pages: 2013-2029

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Pressure-induced phase transition in ZnO and ZnO-MgO pseudobinary system : A first-principles lattice dynamics study2005

    • Author(s)
      A.Seko
    • Journal Title

      Phys. Rev. B 72(2)

      Pages: 024107-1-10

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] General rule for displacive phase transitions in perovskite compounds revisited by first principles calculations2005

    • Author(s)
      T.Tohei
    • Journal Title

      Phys. Rev. Lett. 94(3)

      Pages: 035502-1-4

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Ab initio lattice dynamics and pha se transformations of ZrO_22005

    • Author(s)
      A.Kuwabara
    • Journal Title

      Phys. Rev. B 71(6)

      Pages: 064301-1-7

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Cubic and orthorhombic structures of aluminum hydride AlH_3 predicted by a first-principles study2005

    • Author(s)
      X.Ke et al.
    • Journal Title

      Phys.Rev.B 71

      Pages: 184107-1-184107-7

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] First-principles study of the effect of lattice vibrations on Cu nucleation free energy in Fe-Cu alloys2005

    • Author(s)
      K.Yuge et al.
    • Journal Title

      Phys.Rev.B 72

      Pages: 174201-1-174201-7

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] XANES and EINES in ceramic science2005

    • Author(s)
      I.Tanaka et al.
    • Journal Title

      J.Am.Ceram.Soc. 88

      Pages: 2013-2029

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Pressure-induced phase transition in ZnO and ZnO-MgO pseudobinary system : A first-principles lattice dynamics study2005

    • Author(s)
      A.Seko et al.
    • Journal Title

      Phys.Rev.B 72

      Pages: 024107-1-024107-10

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] General rule for displacive phase transitions in perovskite compounds revisited by first principles calculations2005

    • Author(s)
      T.Tohei et al.
    • Journal Title

      Phys.Rev. Lett. 94

      Pages: 035502-1-035502-4

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Ab initio lattice dynamics and phase transformations of ZrO_22005

    • Author(s)
      A.Kuwabara et al.
    • Journal Title

      Phys.Rev.B 71

      Pages: 064301-1-064301-7

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] The formation of a rock-salt type ZnO thin film by low-level alloying with MgO2004

    • Author(s)
      M.Kunisu
    • Journal Title

      J. Phys. Condes. Matter 16(21)

      Pages: 3801-3806

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] First principles calculation of defect formation energies in Sr- and Mg-doped LaGaO_32004

    • Author(s)
      A.Kuwabara
    • Journal Title

      J. Phys. Chem. B 108(26)

      Pages: 9168-9172

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] X-ray absorption near edge structures of silicon nitride thin film by pulsed laser deposition2004

    • Author(s)
      T.Suga
    • Journal Title

      Mater.Trans. 45(7)

      Pages: 2039-2041

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Electronic states of sulfur doped TiO_2 by first principles calculations2004

    • Author(s)
      T.Yamamoto
    • Journal Title

      Mater.Trans. 45(7)

      Pages: 1987-1990

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] The formation of a rock-salt type ZnO thin film by low-level alloying with MgO2004

    • Author(s)
      M.Kunisu et al.
    • Journal Title

      J.Phys.Condes.Matter. 16

      Pages: 3801-3806

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] First principles calculation of defect formation energies in Sr- and Mg-doped LaGaO_32004

    • Author(s)
      A.Kuwabara et al.
    • Journal Title

      J.Phys.Chem.B 108

      Pages: 9168-9172

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] X-ray absorption near edge structures of silicon nitride thin film by pulsed laser deposition2004

    • Author(s)
      T.Suga et al.
    • Journal Title

      Mater.Trans. 45

      Pages: 2039-2041

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Electronic states of sulfur doped TiO_2 by first principles calculations2004

    • Author(s)
      T.Yamamoto et al.
    • Journal Title

      Mater.Trans. 45

      Pages: 1987-1990

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 2007-12-13  

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