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Quantification of heterointerfaces using accurate first-principles calculations

Research Project

Project/Area Number 23686089
Research Category

Grant-in-Aid for Young Scientists (A)

Allocation TypeSingle-year Grants
Research Field Physical properties of metals
Research InstitutionKyoto University

Principal Investigator

OBA Fumiyasu  京都大学, 大学院・工学研究科, 准教授 (90378795)

Project Period (FY) 2011 – 2012
Project Status Completed (Fiscal Year 2012)
Budget Amount *help
¥27,040,000 (Direct Cost: ¥20,800,000、Indirect Cost: ¥6,240,000)
Fiscal Year 2012: ¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
Fiscal Year 2011: ¥20,670,000 (Direct Cost: ¥15,900,000、Indirect Cost: ¥4,770,000)
Keywords界面 / 半導体 / 第一原理計算 / 電子状態
Research Abstract

It is important to quantify interfaces at the atomistic and electronic levelfor the design of the structure and functions of heterointerfaces in oxide semiconductors and insulators, and compound semiconductors for photovoltaic applications. In this research project, we have developed a computational procedure based on the combination of first-principles calculations at various levels of accuracy and applied it to the heterointerfaces. Data sets relevant to the interfacial structure and functions were constructed in conjunction with experiments and macroscopic simulationsto derive principles for the control and design of the interfaces. Systems that can show high performances as oxide-semiconductor and photovoltaic-semiconductor interfaces were explored.

Report

(3 results)
  • 2012 Annual Research Report   Final Research Report ( PDF )
  • 2011 Annual Research Report
  • Research Products

    (32 results)

All 2014 2013 2012 2011 Other

All Journal Article (10 results) (of which Peer Reviewed: 10 results) Presentation (22 results) (of which Invited: 2 results)

  • [Journal Article] Crystal and Electronic Structure and Magnetic Properties of Divalent Europium Perovskite Oxides EuMO3 (M=Ti, Zr, and Hf) : Experimental and First-Principles Approaches2014

    • Author(s)
      H. Akamatsu, K. Fujita, H. Hayashi, T. Kawamoto, Y. Kumagai, Y. Zong, K. Iwata, P. Oba, I. Tanaka, K. Tanaka
    • Journal Title

      Inorganic Chemistry

      Volume: 51 Issue: 8 Pages: 4560-4567

    • DOI

      10.1021/ic2024567

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Anti-ferrodistortive-like oxygenoctahedron rotation induced by the oxygen vacancy in cubic SrTiO_32013

    • Author(s)
      M. Choi, F. Oba, Y. Kumagai, and I. Tanaka
    • Journal Title

      Advanced Materials

      Volume: 25 Issue: 1 Pages: 86-90

    • DOI

      10.1002/adma.201203580

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Strong spin-lattice coupling though oxygen octahedral rotation in divalent europium perovskites2013

    • Author(s)
      H. Akamatsu, Y. Kumagai, F. Oba, K. Fujita, K. Tanaka, I. Tanaka
    • Journal Title

      Advanced Functional Materials

      Volume: (採択済) Issue: 15 Pages: 1864-1872

    • DOI

      10.1002/adfm.201202477

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Functional Complex Point-Defect Structure in a Huge-Size-Mismatch System2013

    • Author(s)
      R. Ishikawa, N. Shibata, F. Oba, T. Taniguchi, SD. Findlay, I. Tanaka, Y. Ikuhara
    • Journal Title

      Physical Review Letters

      Volume: 110[6] Issue: 6 Pages: 65504-65504

    • DOI

      10.1103/physrevlett.110.065504

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Photovoltaic Conversion Efficiencies of ZnSnP_2, CdSnP_2, and Zn_<1-x>Cd_xSnP_2 Alloys2013

    • Author(s)
      T. Yokoyama, F. Oba, A. Seko, H. Hayashi, Y. Nose, and I. Tanaka
    • Journal Title

      Applied Physics Express

      Volume: 6 Issue: 6 Pages: 1-3

    • DOI

      10.7567/apex.6.061201

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Site preference of cation vacancies in Mn-doped Ga203 with defective spinel structure2012

    • Author(s)
      Hiroyuki Hayashi, Rong Huang, Fumiyasu Oba, Tsukasa Hirayama, Isao Tanaka
    • Journal Title

      APPLIED PHYSICS LETTERS

      Volume: 101 Issue: 24 Pages: 241906-241910

    • DOI

      10.1063/1.4770363

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Ionization potentials of (112) and (11-2) facet surfaces of CuInSe_2and CuGaSe_22012

    • Author(s)
      Y. Hinuma, F. Oba, Y. Kumagai, and I. Tanaka
    • Journal Title

      Physical Review B

      Volume: 86 Issue: 24 Pages: 1-7

    • DOI

      10.1103/physrevb.86.245433

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Defect chemistry of a BaZrO_3 principles calculations and space-charge theory2012

    • Author(s)
      J. M. Polfus, K. Toyoura, F. Oba, I. Tanaka, and R. Haugsrud
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 14 Issue: 35 Pages: 12339-12346

    • DOI

      10.1039/c2cp41101f

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] First-principles calculations of the phase diagrams and band gaps in CuInSe_2-CuGaSe_2 and CuAlSe_2-CuAlSe_2 pseudobinary systems2012

    • Author(s)
      Y.Kumagai, Y.Soda, F.Oba, A.Seko, I.Tanaka
    • Journal Title

      PHYS.REV.B

      Volume: 85 Issue: 3 Pages: 1-4

    • DOI

      10.1103/physrevb.85.033203

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ground-state search in multicomponent magnetic systems2012

    • Author(s)
      Y.Kumagai, A.Seko, F.Oba, I.Tanaka
    • Journal Title

      PHYS.REV.B

      Volume: 85 Issue: 1 Pages: 1-4

    • DOI

      10.1103/physrevb.85.012401

    • NAID

      120006528333

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Presentation] PLD 法により作製した Cu_2O/ZnO 積層薄膜の結晶方位関係2013

    • Author(s)
      塚松祐太,松本淳史,片山翔太,林 博之,大場史康,田中 功
    • Organizer
      日本金属学会 2013 年春期講演大会
    • Place of Presentation
      東京都
    • Year and Date
      2013-03-29
    • Related Report
      2012 Final Research Report
  • [Presentation] SrTiO_3 における酸素空孔の特異な原子・電子構造2013

    • Author(s)
      大場史康,チェ ミンソク,熊谷 悠,田中 功
    • Organizer
      日本金属学会 2013年春期講演大会
    • Place of Presentation
      東京都
    • Year and Date
      2013-03-28
    • Related Report
      2012 Final Research Report
  • [Presentation] 第一原理計算による Cu_2O 基中間バンド型太陽電池の光吸収層の設計2013

    • Author(s)
      横山智康,藤田達也,林 博之,大場史康,田中 功
    • Organizer
      日本金属学会 2013 年春期講演大会
    • Place of Presentation
      東京都
    • Year and Date
      2013-03-28
    • Related Report
      2012 Final Research Report
  • [Presentation] Complex behavior of point defects in oxide and nitride semiconductors: Insights from density functional calculations2012

    • Author(s)
      F. Oba
    • Organizer
      The 5th International Symposium on Designing, Processing and Properties of Advanced Engineering Materials (ISAEM-2012)
    • Place of Presentation
      豊橋市
    • Year and Date
      2012-11-08
    • Related Report
      2012 Final Research Report
  • [Presentation] 酸化物・窒化物半導体における点欠陥の電子構造と機能2012

    • Author(s)
      大場史康
    • Organizer
      日本金属学会 2012 年秋期講演大会
    • Place of Presentation
      松山市
    • Year and Date
      2012-09-19
    • Related Report
      2012 Final Research Report
  • [Presentation] III-V 族化合物半導体の界面バンドオフセットの第一原理計算2012

    • Author(s)
      上村建志郎,日沼洋陽,大場史康,田中 功
    • Organizer
      日本金属学会 2012 年秋期講演大会
    • Place of Presentation
      松山市
    • Year and Date
      2012-09-19
    • Related Report
      2012 Final Research Report
  • [Presentation] ZnO-CoO 固溶体薄膜の作製と電気・光学特性評価2012

    • Author(s)
      宋 天明,片山翔太,林 博之, 大場史康,田中 功
    • Organizer
      日本金属学会 2012年秋期講演大会
    • Place of Presentation
      松山市
    • Year and Date
      2012-09-19
    • Related Report
      2012 Final Research Report
  • [Presentation] Phase diagram and band gap of CuInSe_2-CuGaSe_2 and CuInSe_2-CuAlSe_2 systems2011

    • Author(s)
      Y. Soda, Y. Kumagai, F. Oba, A. Seko, and I. Tanaka
    • Organizer
      第21回日本 MRS 学術シンポジウム
    • Place of Presentation
      横浜市
    • Year and Date
      2011-12-20
    • Related Report
      2012 Final Research Report
  • [Presentation] Phase diagram and band gap of CuInSe_2-CuGaSe_2 and CuInSe_2-CuAlSe_2 systems2011

    • Author(s)
      Y.Soda, Y.Kumagai, F.Oba, A.Seko, I.Tanaka
    • Organizer
      第21回日本MRS学術シンポジウム
    • Place of Presentation
      横浜市
    • Year and Date
      2011-12-20
    • Related Report
      2011 Annual Research Report
  • [Presentation] 第一原理計算とクラスター展開による CuInSe_2-CuGaSe_2 擬2元系平衡状態図の作成2011

    • Author(s)
      早田義人,熊谷 悠,世古敦人,大場史康,田中 功
    • Organizer
      日本金属学会2011 年秋期講演大会
    • Place of Presentation
      宜野湾市
    • Year and Date
      2011-11-07
    • Related Report
      2012 Final Research Report
  • [Presentation] 岩塩型 ZnO:Ni 薄膜の作製と電気・光学特性2011

    • Author(s)
      片山翔太,林 博之, 大場史康,田中 功
    • Organizer
      日本金属学会 2011 年秋期講演大会
    • Place of Presentation
      宜野湾市
    • Year and Date
      2011-11-07
    • Related Report
      2012 Final Research Report
  • [Presentation] 岩塩型ZnO:Ni薄膜の作製と電気・光学特性2011

    • Author(s)
      片山翔太, 林博之, 大場史康, 田中功
    • Organizer
      2011年日本金属学会秋期大会
    • Place of Presentation
      宜野湾市
    • Year and Date
      2011-11-07
    • Related Report
      2011 Annual Research Report
  • [Presentation] 第一原理計算とクラスター展開によるCuInSe_2-CuGaSe_2擬2元系平衡状態図の作成2011

    • Author(s)
      早田義人, 熊谷悠, 世古敦人, 大場史康, 田中功
    • Organizer
      2011年日本金属学会秋期大会
    • Place of Presentation
      宜野湾市
    • Year and Date
      2011-11-07
    • Related Report
      2011 Annual Research Report
  • [Presentation] Native point defects in functional oxides: An approach from first principles2011

    • Author(s)
      F. Oba
    • Organizer
      Materials Science & Technology 2011
    • Place of Presentation
      Columbus(米国)
    • Year and Date
      2011-10-19
    • Related Report
      2012 Final Research Report
  • [Presentation] Native point defects in functional oxides : An approach from first principles2011

    • Author(s)
      F.Oba
    • Organizer
      Materials Science & Technology 2011
    • Place of Presentation
      Columbus(米国)
    • Year and Date
      2011-10-19
    • Related Report
      2011 Annual Research Report
  • [Presentation] Complex behavior of point defects in oxide and nitride semiconductors: Insights from density functional calculations

    • Author(s)
      F. Oba
    • Organizer
      The 5th International Symposium on Designing, Processing and Properties of Advanced Engineering Materials
    • Place of Presentation
      Toyohashi
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 酸化物・窒化物半導体における点欠陥の電子構造と機能

    • Author(s)
      大場史康
    • Organizer
      日本金属学会2012年秋期講演大会
    • Place of Presentation
      松山市
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] SrTiO3における酸素空孔の特異な原子・電子構造

    • Author(s)
      大場史康,チェ ミンソク,熊谷 悠,田中 功
    • Organizer
      日本金属学会2013年春期講演大会
    • Place of Presentation
      東京都
    • Related Report
      2012 Annual Research Report
  • [Presentation] 第一原理計算によるCu2O基中間バンド型太陽電池の光吸収層の設計

    • Author(s)
      横山智康,藤田達也,林 博之,大場史康,田中 功
    • Organizer
      日本金属学会2013年春期講演大会
    • Place of Presentation
      東京都
    • Related Report
      2012 Annual Research Report
  • [Presentation] PLD法により作製したCu2O/ZnO積層薄膜の結晶方位関係

    • Author(s)
      塚松祐太,松本淳史,片山翔太,林 博之,大場史康,田中 功
    • Organizer
      日本金属学会2013年春期講演大会
    • Place of Presentation
      東京都
    • Related Report
      2012 Annual Research Report
  • [Presentation] III-V族化合物半導体の界面バンドオフセットの第一原理計算

    • Author(s)
      上村建志郎,日沼洋陽,大場史康,田中 功
    • Organizer
      日本金属学会2012年秋期講演大会
    • Place of Presentation
      松山市
    • Related Report
      2012 Annual Research Report
  • [Presentation] ZnO-CoO固溶体薄膜の作製と電気・光学特性評価

    • Author(s)
      宋 天明,片山翔太,林 博之,大場史康,田中 功
    • Organizer
      日本金属学会2012年秋期講演大会
    • Place of Presentation
      松山市
    • Related Report
      2012 Annual Research Report

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Published: 2011-04-06   Modified: 2019-07-29  

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