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In silico design, synthesis, and device fabrication of novel nitride semiconductors

Research Project

Project/Area Number 17H01318
Research Category

Grant-in-Aid for Scientific Research (A)

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) 赤松 寛文  九州大学, 工学研究院, 准教授 (10776537)
田中 功  京都大学, 工学研究科, 教授 (70183861)
平松 秀典  東京工業大学, 科学技術創成研究院, 准教授 (80598136)
Project Period (FY) 2017-04-01 – 2021-03-31
Project Status Completed (Fiscal Year 2020)
Budget Amount *help
¥43,290,000 (Direct Cost: ¥33,300,000、Indirect Cost: ¥9,990,000)
Fiscal Year 2019: ¥11,570,000 (Direct Cost: ¥8,900,000、Indirect Cost: ¥2,670,000)
Fiscal Year 2018: ¥11,310,000 (Direct Cost: ¥8,700,000、Indirect Cost: ¥2,610,000)
Fiscal Year 2017: ¥9,100,000 (Direct Cost: ¥7,000,000、Indirect Cost: ¥2,100,000)
Keywords窒化物半導体 / 材料設計 / 第一原理計算 / 点欠陥 / 薄膜 / 格子欠陥 / ドーピング
Outline of Final Research Achievements

Promising new nitride semiconductors were proposed by in silico materials design and screening of candidate materials based on accurate and multifaceted first-principles calculations and machine learning. Design and selection guidelines were constructed based on detailed theoretical investigations of known nitride semiconductors, and several promising materials were identified by in silico screening using these guidelines. Moreover, theoretical predictions on bandgap tuning and carrier doping of selected nitride semiconductors were experimentally verified.

Academic Significance and Societal Importance of the Research Achievements

本研究では理論計算、機械学習と合成・評価実験の密接な連携により、窒化物半導体の設計・探索・創製を行った。これは、近年注目を集めている計算科学並びにマテリアルズインフォマティクス手法による効率的な材料設計・探索の好例と言え、有効な材料研究手法の提案という観点からも意義深いと言える。また、本研究では窒化物半導体の設計・探索を主題としたが、本アプローチは他の材料系への応用も見込めることから、波及効果が大きいと考えられる。

Report

(4 results)
  • 2020 Final Research Report ( PDF )
  • 2019 Annual Research Report
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • Research Products

    (51 results)

All 2020 2019 2018 2017

All Journal Article (27 results) (of which Int'l Joint Research: 6 results,  Peer Reviewed: 25 results,  Open Access: 9 results) Presentation (24 results) (of which Int'l Joint Research: 10 results,  Invited: 21 results)

  • [Journal Article] Theoretical exploration of mixed-anion antiperovskite semiconductors M3XN (M = Mg, Ca, Sr, Ba; X = P, As, Sb, Bi)2020

    • Author(s)
      Mochizuki Yasuhide、Sung Ha-Jun、Takahashi Akira、Kumagai Yu、Oba Fumiyasu
    • Journal Title

      Physical Review Materials

      Volume: 4 Issue: 4 Pages: 044601-044601

    • DOI

      10.1103/physrevmaterials.4.044601

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Theoretical prediction of strain-induced carrier effective mass modulation in 4H-SiC and GaN2019

    • Author(s)
      Kuroiwa Yuichiro、Matsushita Yu-ichiro、Harada Kou、Oba Fumiyasu
    • Journal Title

      Applied Physics Letters

      Volume: 115 Issue: 11 Pages: 112102-112102

    • DOI

      10.1063/1.5122215

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Tunable Light Emission through the Range 1.8-3.2 eV and p-Type Conductivity at Room Temperature for Nitride Semiconductors, Ca(Mg1-xZnx)2N2 (x = 0-1)2019

    • Author(s)
      Tsuji Masatake、Hiramatsu Hidenori、Hosono Hideo
    • Journal Title

      Inorganic Chemistry

      Volume: 58 Issue: 18 Pages: 12311-12316

    • DOI

      10.1021/acs.inorgchem.9b01811

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Heteroepitaxial Thin-Film Growth of a Ternary Nitride Semiconductor CaZn2N22019

    • Author(s)
      Tsuji Masatake、Hanzawa Kota、Kinjo Hiroyuki、Hiramatsu Hidenori、Hosono Hideo
    • Journal Title

      ACS Applied Electronic Materials

      Volume: 1 Issue: 8 Pages: 1433-1438

    • DOI

      10.1021/acsaelm.9b00248

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Superconductivity at 48 K of heavily hydrogen-doped SmFeAsO epitaxial films grown by topotactic chemical reaction using CaH22019

    • Author(s)
      Matsumoto Jumpei、Hanzawa Kota、Sasase Masato、Haindl Silvia、Katase Takayoshi、Hiramatsu Hidenori、Hosono Hideo
    • Journal Title

      Physical Review Materials

      Volume: 3 Issue: 10 Pages: 103401-103401

    • DOI

      10.1103/physrevmaterials.3.103401

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] New Amorphous In-Ga-Zn-O Thin-Film Transistor-Based Optical Pixel Sensor for Optical Input Signal With Short Wavelength2019

    • Author(s)
      Wu Chia-En、Ide Keisuke、Katase Takayoshi、Hiramatsu Hidenori、Hosono Hideo、Lin Chih-Lung、Kamiya Toshio
    • Journal Title

      IEEE Transactions on Electron Devices

      Volume: 66 Issue: 9 Pages: 3841-3846

    • DOI

      10.1109/ted.2019.2925091

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Performance boosting strategy for perovskite light-emitting diodes2019

    • Author(s)
      Sim Kihyung、Jun Taehwan、Bang Joonho、Kamioka Hayato、Kim Junghwan、Hiramatsu Hidenori、Hosono Hideo
    • Journal Title

      Applied Physics Reviews

      Volume: 6 Issue: 3 Pages: 031402-031402

    • DOI

      10.1063/1.5098871

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Transition metal-doped amorphous oxide semiconductor thin film phosphor, chromium-doped amorphous gallium oxide2019

    • Author(s)
      Keisuke Ide, Yuki Futakado, Naoto Watanabe, Junghwan Kim, Takayoshi Katase, Hidenori Hiramatsu, Hideo Hosono, Toshio Kamiya
    • Journal Title

      Phys. Status Solidi A

      Volume: 216 Issue: 5 Pages: 1800198-1800198

    • DOI

      10.1002/pssa.201800198

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Material Design of Green-Light-Emitting Semiconductors: Perovskite-Type Sulfide SrHfS32019

    • Author(s)
      Hanzawa Kota、Iimura Soshi、Hiramatsu Hidenori、Hosono Hideo
    • Journal Title

      Journal of the American Chemical Society

      Volume: 141 Issue: 13 Pages: 5343-5349

    • DOI

      10.1021/jacs.8b13622

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Stabilization and heteroepitaxial growth of metastable tetragonal FeS thin films by pulsed laser deposition2019

    • Author(s)
      Hanzawa Kota、Sasase Masato、Hiramatsu Hidenori、Hosono Hideo
    • Journal Title

      Superconductor Science and Technology

      Volume: 32 Issue: 5 Pages: 054002-054002

    • DOI

      10.1088/1361-6668/ab097e

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Low anisotropic upper critical fields in SmO1-xFxFeAs thin films with a layered hybrid structure2019

    • Author(s)
      Haindl Silvia、Kampert Erik、Sasase Masato、Hiramatsu Hidenori、Hosono Hideo
    • Journal Title

      Superconductor Science and Technology

      Volume: 32 Issue: 4 Pages: 044003-044003

    • DOI

      10.1088/1361-6668/aafe3d

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Insulator-like behavior coexisting with metallic electronic structure in strained FeSe thin films grown by molecular beam epitaxy2019

    • Author(s)
      Hanzawa Kota、Yamaguchi Yuta、Obata Yukiko、Matsuishi Satoru、Hiramatsu Hidenori、Kamiya Toshio、Hosono Hideo
    • Journal Title

      Physical Review B

      Volume: 99 Issue: 3 Pages: 035148-035148

    • DOI

      10.1103/physrevb.99.035148

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Superconducting transition temperatures in the electronic and magnetic phase diagrams of Sr2VFeAsO3-δ, a superconductor2019

    • Author(s)
      Tojo Yujiro、Shibuya Taizo、Nakamura Tetsuro、Shoji Koichiro、Fujioka Hirotaka、Matoba Masanori、Yasui Shintaro、Itoh Mitsuru、Iimura Soshi、Hiramatsu Hidenori、Hosono Hideo、Hirai Shigeto、Mao Wendy、Kitao Shinji、Seto Makoto、Kamihara Yoichi
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 31 Issue: 11 Pages: 115801-115801

    • DOI

      10.1088/1361-648x/aaf7e0

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electrically Benign Defect Behavior in Zinc Tin Nitride Revealed from First Principles2018

    • Author(s)
      Tsunoda Naoki、Kumagai Yu、Takahashi Akira、Oba Fumiyasu
    • Journal Title

      Physical Review Applied

      Volume: 10 Issue: 1 Pages: 011001-011001

    • DOI

      10.1103/physrevapplied.10.011001

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] High-Mobility p-Type and n-Type Copper Nitride Semiconductors by Direct Nitriding Synthesis and In Silico Doping Design2018

    • Author(s)
      Matsuzaki Kosuke、Harada Kou、Kumagai Yu、Koshiya Shogo、Kimoto Koji、Ueda Shigenori、Sasase Masato、Maeda Akihiro、Susaki Tomofumi、Kitano Masaaki、Oba Fumiyasu、Hosono Hideo
    • Journal Title

      Advanced Materials

      Volume: 30 Issue: 31 Pages: 1801968-1801968

    • DOI

      10.1002/adma.201801968

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Design and exploration of semiconductors from first principles: A review of recent advances2018

    • Author(s)
      Oba Fumiyasu、Kumagai Yu
    • Journal Title

      Applied Physics Express

      Volume: 11 Issue: 6 Pages: 060101-060101

    • DOI

      10.7567/apex.11.060101

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Multiple Color Inorganic Thin-Film Phosphor, RE-Doped Amorphous Gallium Oxide (RE = Rare Earth: Pr, Sm, Tb, and Dy), Deposited at Room Temperature2018

    • Author(s)
      N. Watanabe, K. Ide, J. Kim, T. Katase, H. Hiramatsu, H. Hosono, T. Kamiya
    • Journal Title

      Phys. Status Solidi A

      Volume: N/A Issue: 5 Pages: 1700833-1700833

    • DOI

      10.1002/pssa.201700833

    • Related Report
      2018 Annual Research Report 2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Effects of impurity hydrogen in amorphous In-Ga-Zn-O: ultralow optimum oxygen supply for ultrahigh vacuum sputtering and bandgap widening by impurity hydrogen2018

    • Author(s)
      Keisuke Ide, Kyohei Ishikawa, Haochun Tang, Takayoshi Katase, Hidenori Hiramatsu, Hideya Kumomi, Hideo Hosono, and Toshio Kamiya
    • Journal Title

      Physica Status Solidi (a)

      Volume: - Issue: 5 Pages: 1700832-1700832

    • DOI

      10.1002/pssa.201700832

    • Related Report
      2018 Annual Research Report 2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Multiple states and roles of hydrogen in p-type SnS semiconductors2018

    • Author(s)
      Xiao Zewen、Ran Fan-Yong、Liao Min、Hiramatsu Hidenori、Ide Keisuke、Hosono Hideo、Kamiya Toshio
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Issue: 32 Pages: 20952-20956

    • DOI

      10.1039/c8cp02261e

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] 第一原理計算による半導体の系統的物性予測と in silicoスクリーニング2018

    • Author(s)
      大場 史康
    • Journal Title

      CICSJ Bulletin

      Volume: 36 Issue: 1 Pages: 5

    • DOI

      10.11546/cicsj.36.5

    • NAID

      130007420372

    • ISSN
      0913-3747, 1347-2283
    • Related Report
      2018 Annual Research Report
  • [Journal Article] Point Defects and p-Type Doping in ScN from First Principles2018

    • Author(s)
      Kumagai Yu、Tsunoda Naoki、Oba Fumiyasu
    • Journal Title

      Physical Review Applied

      Volume: 9 Issue: 3

    • DOI

      10.1103/physrevapplied.9.034019

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Design and Exploration of Semiconductors from First Principles: A Review of Recent Advances2018

    • Author(s)
      Oba Fumiyasu、Kumagai Yu
    • Journal Title

      Applied Physics Express

      Volume: 印刷中

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles2017

    • Author(s)
      Kumagai Yu、Harada Kou、Akamatsu Hirofumi、Matsuzaki Kosuke、Oba Fumiyasu
    • Journal Title

      Physical Review Applied

      Volume: 8 Issue: 1

    • DOI

      10.1103/physrevapplied.8.014015

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] An Exceptionally Narrow Band-Gap (~4 eV) Silicate Predicted in the Cubic Perovskite Structure: BaSiO32017

    • Author(s)
      H. Hiramatsu, H. Yusa, R. Igarashi, Y. Ohishi, T. Kamiya, H. Hosono
    • Journal Title

      Inorg. Chem.

      Volume: 56 Issue: 17 Pages: 10535-10542

    • DOI

      10.1021/acs.inorgchem.7b01510

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structure determination in thin film Ba1-xLaxFe2As2: Relation between the FeAs4 geometry and superconductivity2017

    • Author(s)
      Kensuke Kobayashi、Akiko Nakao、Sachiko Maki、Jun-ichi Yamaura、Takayoshi Katase、Hikaru Sato、Hajime Sagayama、Reiji Kumai、Yoshio Kuramoto、Youichi Murakami、Hidenori Hiramatsu、Hideo Hosono
    • Journal Title

      Physical Review B

      Volume: 96 Issue: 12

    • DOI

      10.1103/physrevb.96.125116

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation2017

    • Author(s)
      J. Wang, K. Hanzawa, H. Hiramatsu, J. Kim, N. Umezawa, K. Iwanaka, T. Tada, H. Hosono
    • Journal Title

      J. Am. Chem. Soc.

      Volume: 139 Issue: 44 Pages: 15668-15680

    • DOI

      10.1021/jacs.7b06279

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] 第一原理計算による半導体の物性予測と物質探索2017

    • Author(s)
      大場史康、日沼洋陽、熊谷悠
    • Journal Title

      まてりあ

      Volume: 56 Pages: 554-559

    • NAID

      130006038182

    • Related Report
      2017 Annual Research Report
  • [Presentation] Computational design and exploration of nitride semiconductors2019

    • Author(s)
      Oba Fumiyasu
    • Organizer
      E-MRS Spring Meeting
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] マテリアルズインフォマティクスに立脚した新規半導体の開拓2019

    • Author(s)
      大場史康
    • Organizer
      PE研究会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 半導体物性の系統的理論予測とデータ駆動型新物質探索2019

    • Author(s)
      大場史康
    • Organizer
      第4回固体化学フォーラム
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 半導体物性の系統的理論予測とデータ駆動型新物質探索2019

    • Author(s)
      大場史康
    • Organizer
      第80回応用物理学会秋季学術講演会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算による窒化物・酸化物半導体の系統的物性予測とデータ駆動型新物質探索2019

    • Author(s)
      大場史康
    • Organizer
      固体化学の新しい指針を探る研究会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算による半導体物性の系統的予測と新物質探索2019

    • Author(s)
      大場史康
    • Organizer
      レア・イベントの計算科学第3回ワークショップ
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 新半導体物質の探索研究における実験現場での計算科学の活用2019

    • Author(s)
      平松 秀典、飯村 壮史、神谷 利夫、細野 秀雄
    • Organizer
      第66回応用物理学会春季学術講演会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 多元系物質のバルク・薄膜合成と光電子物性2019

    • Author(s)
      平松 秀典、神谷 利夫、細野 秀雄
    • Organizer
      第66回応用物理学会春季学術講演会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 半導体物性の理論予測とデータ駆動型新物質探索2018

    • Author(s)
      大場 史康
    • Organizer
      2018年日本表面真空学会学術講演会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] Design and exploration of novel semiconductors using first-principles calculations2018

    • Author(s)
      F. Oba
    • Organizer
      ISS2018 Advanced Lecture Series
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 半導体物性の理論予測とデータ駆動型新物質探索2018

    • Author(s)
      大場 史康
    • Organizer
      日本セラミックス協会第31回秋季シンポジウム
    • Related Report
      2018 Annual Research Report
    • Invited
  • [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2018

    • Author(s)
      大場史康
    • Organizer
      日本材料科学会第2回マテリアルズ・インフォマティクス基礎研究会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] データ駆動型材料探索に立脚した新規半導体の開拓2018

    • Author(s)
      大場史康
    • Organizer
      日本金属学会東海支部・日本鉄鋼協会東海支部学術討論会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [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2018

    • Author(s)
      大場史康
    • Organizer
      第56回セラミックス基礎科学討論会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] ZnSnN2中の点欠陥の第一原理計算2018

    • Author(s)
      角田直樹、熊谷悠、大場 史康
    • Organizer
      日本金属学会2018年春期講演大会
    • Related Report
      2017 Annual Research Report
  • [Presentation] In Silico Design and Exploration of Novel Nitride Semiconductors2017

    • Author(s)
      Oba Fumiyasu
    • Organizer
      6th TPCRI Workshop
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
      粉体粉末冶金協会平成29年度秋季大会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] In Silico Design and Exploration of Novel Semiconductors2017

    • Author(s)
      Oba Fumiyasu
    • Organizer
      Car-Parrinello Molecular Dynamics (CPMD) 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] In Silico Design and Exploration of Novel Nitride Semiconductors2017

    • Author(s)
      Oba Fumiyasu
    • Organizer
      The International Union of Materials Research Society-International Conference of Advanced Materials (IUMRS-ICAM) 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Heteroepitaxial growth of complex chalcogenides and pnictides2017

    • Author(s)
      Hiramatsu Hidenori、Hosono Hideo
    • Organizer
      Collaborative Conference on Crystal Growth (3CG) 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Heteroepitaxial growth, critical current, and electric filed-induced phase transition of iron-based layered selenides/pnictides2017

    • Author(s)
      Hiramatsu Hidenori、Hosono Hideo
    • Organizer
      The International Union of Materials Research Society-International Conference of Advanced Materials (IUMRS-ICAM) 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Electronic Phase Transition at Interface between Solid and Ionic Liquid under Gate Voltage2017

    • Author(s)
      Hiramatsu Hidenori、Hosono Hideo
    • Organizer
      Materials Research Society (MRS) Fall Meeting & Exhibit 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Ab Initio Study of Point Defects and p-Type Doping in ScN2017

    • Author(s)
      Tsunoda Naoki、Kumagai Yu、Oba Fumiyasu
    • Organizer
      Car-Parrinello Molecular Dynamics (CPMD) 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Point Defects in Scandium Nitride: A First-Principles Study2017

    • Author(s)
      Tsunoda Naoki、Kumagai Yu、Oba Fumiyasu
    • Organizer
      The Tenth International Conference on the Science and Technology for Advanced Ceramics (STAC-10)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research

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Published: 2017-04-28   Modified: 2022-01-27  

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