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Development of a computational approach for accurate prediction of material properties and its application to the search for novel photovoltaic materials

Research Project

Project/Area Number 15H04125
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Inorganic materials/Physical properties
Research InstitutionTokyo Institute of Technology

Principal Investigator

Oba Fumiyasu  東京工業大学, 科学技術創成研究院, 教授 (90378795)

Co-Investigator(Kenkyū-buntansha) 林 博之  京都大学, 工学(系)研究科(研究院), 助教 (50727419)
Co-Investigator(Renkei-kenkyūsha) HINUMA Yoyo  京都大学, 工学研究科, 特定助教 (80648238)
Project Period (FY) 2015-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥12,610,000 (Direct Cost: ¥9,700,000、Indirect Cost: ¥2,910,000)
Fiscal Year 2016: ¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2015: ¥8,580,000 (Direct Cost: ¥6,600,000、Indirect Cost: ¥1,980,000)
Keywords第一原理計算 / 太陽電池 / 半導体 / 格子欠陥 / 太陽電池材料
Outline of Final Research Achievements

The increasing demands for photovoltaic cells have stimulated the search for alternative photoabsorber materials recently. The materials search process is made to be efficient if the properties and stability of materials are accurately predicted using computer simulations. In this study, we have developed a first-principles approach to the prediction of material properties and stability, and applied it to the search for photoabsorber materials. The results include the prediction of a novel nitride semiconductor and its experimental verification, demonstrating the accelerated materials discovery by the computer-assisted materials search.

Report

(3 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Annual Research Report
  • Research Products

    (19 results)

All 2017 2016 2015 Other

All Int'l Joint Research (2 results) Journal Article (11 results) (of which Int'l Joint Research: 4 results,  Peer Reviewed: 11 results,  Open Access: 3 results,  Acknowledgement Compliant: 8 results) Presentation (6 results) (of which Int'l Joint Research: 2 results,  Invited: 6 results)

  • [Int'l Joint Research] University of Bath/Imperial College London(英国)

    • Related Report
      2016 Annual Research Report
  • [Int'l Joint Research] University of Bath(英国)

    • Related Report
      2015 Annual Research Report
  • [Journal Article] Band structure diagram paths based on crystallography2017

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

      Computational Materials Science

      Volume: 128 Pages: 140-184

    • DOI

      10.1016/j.commatsci.2016.10.015

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Discovery of a Novel Sn(II)-Based Oxide β-SnMoO2017

    • Author(s)
      H. Hayashi, S. Katayama, T. Komura, Y. Hinuma, T. Yokoyama, K. Mibu, F. Oba and I. Tanaka
    • Journal Title

      Advanced Science

      Volume: 4-1 Issue: 1 Pages: 1600246-1600246

    • DOI

      10.1002/advs.201600246

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Theory of ionization potentials of nonmetallic solids2017

    • Author(s)
      Y. Kumagai, K. T. Butler, A. Walsh, and F. Oba
    • Journal Title

      Physical Review B

      Volume: 95 Issue: 12

    • DOI

      10.1103/physrevb.95.125309

    • NAID

      120006582589

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation2017

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

      Physical Review B

      Volume: 95 Issue: 7 Pages: 075302-075302

    • DOI

      10.1103/physrevb.95.075302

    • NAID

      120006582584

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis2016

    • Author(s)
      H. Hinuma, T. Hatakeama, Y. Kumagai, LA. Burton, H. Sato, Y. Muraba, S. Iimura, H. HIramatsu, I. Tanaka and H. Hosono
    • Journal Title

      Nature Communications

      Volume: 7 Issue: 1 Pages: 11962-11962

    • DOI

      10.1038/ncomms11962

    • NAID

      120005770761

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Electronic structure and defect physics of tin sulfides: SnS, Sn2S3, and SnS22016

    • Author(s)
      Y. Kumagai, L. A. Burton, A. Walsh, and F. Oba
    • Journal Title

      Physical Review Applied

      Volume: 6 Issue: 1

    • DOI

      10.1103/physrevapplied.6.014009

    • NAID

      120006582529

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Electronic Structure and Defect Chemistry of Tin(II) Complex Oxide SnNb2O62016

    • Author(s)
      S. Katayama, H. Hayashi, Y. Kumagai, F. Oba and I. Tanaka
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 120-18 Issue: 18 Pages: 9604-9611

    • DOI

      10.1021/acs.jpcc.6b01696

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites2016

    • Author(s)
      Keith T. Butler, Yu Kumagai, Fumiyasu Oba, and Aron Walsh
    • Journal Title

      J. Mater. Chem. C

      Volume: 4 Issue: 6 Pages: 1149-1158

    • DOI

      10.1039/c5tc04091d

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Categorization of surface polarity from a crystallographic approach2016

    • Author(s)
      Yoyo Hinuma, Yu Kumagai, Fumiyasu Oba, and Isao Tanaka
    • Journal Title

      Comput. Mater. Sci.

      Volume: 113 Pages: 221-230

    • DOI

      10.1016/j.commatsci.2015.11.042

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Predictions of point defect, surface, and interface properties in semiconductors using first-principles calculations2016

    • Author(s)
      Fumiyasu Oba
    • Journal Title

      AIP Conf. Proc.

      Volume: -

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] 半導体の基礎物性・格子欠陥特性の高精度理論予測と物質・材料探索への展開2015

    • Author(s)
      大場史康, 日沼洋陽, 熊谷 悠
    • Journal Title

      セラミックス

      Volume: 50 Pages: 542-545

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Presentation] 第一原理計算による半導体物性の高精度予測と新物質探索2017

    • Author(s)
      大場史康
    • Organizer
      日本金属学会2017年春期講演大会
    • Place of Presentation
      東京都
    • Year and Date
      2017-03-15
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] インシリコスクリーニングによる新規窒化物半導体の発見2017

    • Author(s)
      大場史康
    • Organizer
      第64回応用物理学会春季学術講演会
    • Place of Presentation
      横浜市
    • Year and Date
      2017-03-14
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算による半導体の物性・欠陥特性の高精度予測と新物質探索2017

    • Author(s)
      大場史康
    • Organizer
      The 27th Meeting on Glasses for Photonics
    • Place of Presentation
      東京都
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] Accurate predictions of defect properties in semiconductors: Towards understanding, screening, and discovery of materials2016

    • Author(s)
      F. Oba
    • Organizer
      The 5th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC5)
    • Place of Presentation
      名古屋市
    • Year and Date
      2016-05-11
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 半導体の物性予測と物質探索 - 先端計算科学からのアプローチ2016

    • Author(s)
      大場史康
    • Organizer
      第63回応用物理学会春季学術講演会
    • Place of Presentation
      東京都
    • Year and Date
      2016-03-20
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Accurate predictions of defect properties in semiconductors: Towards understanding and screening of materials2015

    • Author(s)
      Fumiyasu Oba
    • Organizer
      2nd International Symposium on Frontiers in Materials Science
    • Place of Presentation
      Tokyo
    • Year and Date
      2015-11-20
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited

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Published: 2015-04-16   Modified: 2018-03-22  

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