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ワイドギャップ半導体におけるケミカルドーピングの学理構築と新材料開拓

Research Project

Project/Area Number 20H00302
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Review Section Medium-sized Section 26:Materials engineering and related fields
Research InstitutionTokyo Institute of Technology

Principal Investigator

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

Co-Investigator(Kenkyū-buntansha) 野瀬 嘉太郎  京都大学, 工学研究科, 准教授 (00375106)
高橋 亮  東京工業大学, 科学技術創成研究院, 助教 (80822311)
平松 秀典  東京工業大学, 科学技術創成研究院, 教授 (80598136)
Project Period (FY) 2020-04-01 – 2025-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥44,590,000 (Direct Cost: ¥34,300,000、Indirect Cost: ¥10,290,000)
Fiscal Year 2023: ¥9,360,000 (Direct Cost: ¥7,200,000、Indirect Cost: ¥2,160,000)
Fiscal Year 2022: ¥9,490,000 (Direct Cost: ¥7,300,000、Indirect Cost: ¥2,190,000)
Fiscal Year 2021: ¥7,150,000 (Direct Cost: ¥5,500,000、Indirect Cost: ¥1,650,000)
Fiscal Year 2020: ¥10,010,000 (Direct Cost: ¥7,700,000、Indirect Cost: ¥2,310,000)
Keywords第一原理計算 / 機械学習 / 半導体 / ドーピング
Outline of Research at the Start

昨今の電子デバイスの高性能化と多様化へのニーズに伴い、新たな半導体材料の開拓が望まれている。しかしながら、とくに次世代パワーデバイス等に要求される超ワイドギャップ半導体においては、通常、p型とn型の両性のキャリアドーピングが困難である。本研究では、量子力学の基本原理に基づいた第一原理計算による理論的解析と計算結果の機械学習から、無機化合物半導体の新たなドーピング手法を俯瞰的に考察し、材料設計・創製へと展開する。これにより、新たな視点でワイドギャップ半導体のキャリアドーピングの学理構築と新材料の開拓を目指す。

Outline of Annual Research Achievements

ハイスループット第一原理計算とその物性データの機械学習により、無機化合物における固有点欠陥の形成挙動・電子状態と様々な形態でのドーパント添加によるキャリアドーピングの有効性を、半導体としての応用に関わる種々の基礎物性と併せて俯瞰的に考察し、ワイドギャップ半導体の設計・探索の指針を構築することを最終目的として研究を推進した。本年度は、引き続き基礎物性・安定性・キャリアドーピングの予測技術の高度化を進めるとともに、特定の既知・新規物質の基礎物性と点欠陥・キャリア形成挙動の詳細な考察、ハイスループットスクリーニングの実行、予測された物質の合成と電子・光学物性評価を継続した。とくに、Ga2O3-Al2O3固溶体について、多様な局所環境における酸素空孔の形成エネルギー及び電子状態の俯瞰的な解析を行うことで、半導体合金系における点欠陥の制御指針に関する知見を得た(Applied Physics Express誌に出版)。また、キャリアドーピング限界の理解に有用である真空準位に対する価電子帯上端位置(イオン化ポテンシャル)と伝導帯下端位置(電子親和力)について、約3千種類の酸化物無極性表面を対象にハイスループット第一原理計算を行い、そのデータを用いてニューラルネットワークによる予測モデルを構築することで、イオン化ポテンシャルと電子親和力の傾向の俯瞰的な解析を行った(Journal of the American Chemical Society誌に出版)。また極性表面・ヘテロ界面のバンド位置の予測手法を開発し、典型的な半導体の極性表面・ヘテロ界面についてその有効性を確認した(Physical Review Materials誌に出版)。

Research Progress Status

令和5年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

令和5年度が最終年度であるため、記入しない。

Report

(5 results)
  • 2023 Annual Research Report
  • 2022 Annual Research Report
  • 2021 Annual Research Report
  • 2020 Comments on the Screening Results   Annual Research Report
  • Research Products

    (42 results)

All 2024 2023 2022 2021 2020 Other

All Int'l Joint Research (1 results) Journal Article (16 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 16 results,  Open Access: 8 results) Presentation (24 results) (of which Int'l Joint Research: 10 results,  Invited: 9 results) Remarks (1 results)

  • [Int'l Joint Research] University College London(英国)

    • Related Report
      2022 Annual Research Report
  • [Journal Article] Band Alignment of Oxides by Learnable Structural-Descriptor-Aided Neural Network and Transfer Learning2024

    • Author(s)
      Kiyohara Shin、Hinuma Yoyo、Oba Fumiyasu
    • Journal Title

      Journal of the American Chemical Society

      Volume: 146 Issue: 14 Pages: 9697-9708

    • DOI

      10.1021/jacs.3c13574

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Computational design and exploration of nitride and oxide semiconductors2023

    • Author(s)
      Oba Fumiyasu
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 131 Issue: 8 Pages: 392-397

    • DOI

      10.2109/jcersj2.23085

    • ISSN
      1348-6535, 1882-0743
    • Year and Date
      2023-08-01
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Slab surface passivation and its application to band offset calculations for polar heterointerfaces of zinc-blende semiconductors2023

    • Author(s)
      Wang Tianwei、Oba Fumiyasu
    • Journal Title

      Physical Review Materials

      Volume: 7 Issue: 8

    • DOI

      10.1103/physrevmaterials.7.084602

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Oxygen vacancies in α-(AlxGa1-x)2O3 alloys: a first-principles study2023

    • Author(s)
      Ishii Takanori、Takahashi Akira、Nagafuji Teruya、Oba Fumiyasu
    • Journal Title

      Applied Physics Express

      Volume: 16 Issue: 6 Pages: 061002-061002

    • DOI

      10.35848/1882-0786/acd983

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Inverse-Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity2023

    • Author(s)
      He Xinyi、Kimura Shigeru、Katase Takayoshi、Tadano Terumasa、Matsuishi Satoru、Minohara Makoto、Hiramatsu Hidenori、Kumigashira Hiroshi、Hosono Hideo、Kamiya Toshio
    • Journal Title

      Advanced Science

      Volume: 11 Issue: 10 Pages: 2307058-2307058

    • DOI

      10.1002/advs.202307058

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Fully autonomous materials screening methodology combining first-principles calculations, machine learning and high-performance computing system2023

    • Author(s)
      Takahashi Akira、Terayama Kei、Kumagai Yu、Tamura Ryo、Oba Fumiyasu
    • Journal Title

      Science and Technology of Advanced Materials: Methods

      Volume: 3 Issue: 1

    • DOI

      10.1080/27660400.2023.2261834

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Chemical Trends of Surface Reconstruction and Band Positions of Nonmetallic Perovskite Oxides from First Principles2023

    • Author(s)
      Yasuhide Mochizuki, Ha-Jun Sung, Tomoya Gake, and Fumiyasu Oba
    • Journal Title

      Chemistry of Materials

      Volume: 35 Issue: 5 Pages: 2047-2057

    • DOI

      10.1021/acs.chemmater.2c03615

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Defect formation and carrier compensation in layered oxychalcogenide La<sub>2</sub>CdO<sub>2</sub>Se<sub>2</sub>: an insight from first principles2022

    • Author(s)
      Gake Tomoya、Kumagai Yu、Takahashi Akira、Hiramatsu Hidenori、Oba Fumiyasu
    • Journal Title

      Journal of Materials Chemistry C

      Volume: 10 Issue: 44 Pages: 16828-16837

    • DOI

      10.1039/d2tc03836f

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Unique Atomic and Electronic Structures of Oxygen Vacancies in Amorphous SnO<sub>2</sub> from First Principles and Informatics2022

    • Author(s)
      Kiyohara Shin、Mora-Fonz David、Shluger Alexander、Kumagai Yu、Oba Fumiyasu
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 126 Issue: 44 Pages: 18833-18838

    • DOI

      10.1021/acs.jpcc.2c04764

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Hole-Doping to a Cu(I)-Based Semiconductor with an Isovalent Cation: Utilizing a Complex Defect as a Shallow Acceptor2022

    • Author(s)
      Matsuzaki Kosuke、Tsunoda Naoki、Kumagai Yu、Tang Yalun、Nomura Kenji、Oba Fumiyasu、Hosono Hideo
    • Journal Title

      Journal of the American Chemical Society

      Volume: 144 Issue: 36 Pages: 16572-16578

    • DOI

      10.1021/jacs.2c06283

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Recommendation of interstitial hydrogen positions in metal oxides2022

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

      Computational Materials Science

      Volume: 203 Pages: 111068-111068

    • DOI

      10.1016/j.commatsci.2021.111068

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] SrZn2N2 as a Solar Absorber: Theoretical Defect Chemistry and Synthesis by Metal Alloy Nitridation2021

    • Author(s)
      Kikuchi Ryosuke、Ueno Koki、Nakamura Toru、Kurabuchi Takahiro、Kaneko Yasushi、Kumagai Yu、Oba Fumiyasu
    • Journal Title

      Chemistry of Materials

      Volume: 33 Issue: 8 Pages: 2864-2870

    • DOI

      10.1021/acs.chemmater.1c00075

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Prediction and Thin-Film Growth of the Defect-Tolerant Nitride Semiconductor YZn<sub>3</sub>N<sub>3</sub>2021

    • Author(s)
      Kikuchi Ryosuke、Nakamura Toru、Kurabuchi Takahiro、Kaneko Yasushi、Kumagai Yu、Oba Fumiyasu
    • Journal Title

      Chemistry of Materials

      Volume: 33 Issue: 21 Pages: 8205-8211

    • DOI

      10.1021/acs.chemmater.1c02149

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Point defects in p-type transparent conductive CuMO2 (M = Al, Ga, In) from first principles2021

    • Author(s)
      Gake Tomoya、Kumagai Yu、Takahashi Akira、Oba Fumiyasu
    • Journal Title

      Physical Review Materials

      Volume: 5 Issue: 10 Pages: 104602-104602

    • DOI

      10.1103/physrevmaterials.5.104602

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Machine learning models for predicting the dielectric constants of oxides based on high-throughput first-principles calculations2020

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

      Physical Review Materials

      Volume: 4 Issue: 10 Pages: 103801-103801

    • DOI

      10.1103/physrevmaterials.4.103801

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Unraveling crystal symmetry and strain effects on electronic band structures of SiC polytypes2020

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

      AIP Advances

      Volume: 10 Issue: 10

    • DOI

      10.1063/5.0010512

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Presentation] Bi系酸化物における局所構造・物性の統計解析2024

    • Author(s)
      中川亮祐、高橋亮、佐藤暢哉、王天威、大場史康
    • Organizer
      日本金属学会2024年春期(第174回)講演大会
    • Related Report
      2023 Annual Research Report
  • [Presentation] La2SnO2S3における点欠陥及び自己束縛電子に関する第一原理計算2024

    • Author(s)
      長藤瑛哉、我毛智哉、裵星旻、高橋亮、大場史康
    • Organizer
      日本金属学会2024年春期(第174回)講演大会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Systematic computational analysis of oxygen vacancies in α-(AlxGa1-x)2O3 alloys2024

    • Author(s)
      Ishii Takanori、Takahashi Akira、Nagafuji Teruya、Oba Fumiyasu
    • Organizer
      STAC-D2MatE 2024
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Clarification of point defect formation in La2SnO2S3 by first-principles calculations2024

    • Author(s)
      Nagafuji Teruya、Gake Tomoya、Bae Soungmin、Takahashi Akira、Oba Fumiyasu
    • Organizer
      STAC-D2MatE 2024
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Bi系酸化物の局所構造・電子状態の系統的理論解析2024

    • Author(s)
      中川亮祐、高橋亮、佐藤暢哉、王天威、大場史康
    • Organizer
      第62回セラミックス基礎科学討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] 層状オキシサルファイドLa2SnO2S3における点欠陥・キャリア生成に関する第一原理計算2024

    • Author(s)
      長藤瑛哉、我毛智哉、裵星旻、高橋亮、大場史康
    • Organizer
      第62回セラミックス基礎科学討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Computational design and exploration of nitride and oxide semiconductors2023

    • Author(s)
      Oba Fumiyasu
    • Organizer
      13th International Conference on Advanced Materials and Devices
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 第一原理計算による窒化物・酸化物半導体の設計と新材料開拓2023

    • Author(s)
      大場史康
    • Organizer
      ISSPワークショップ「新物質研究の最前線:特徴的なアプローチが導く新物性・新機能」
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] Systematic Analysis of Oxygen Vacancies in α-(AlxGa1-x)2O3 Alloys Using First-Principles Calculations2023

    • Author(s)
      Ishii Takanori、Takahashi Akira、Nagafuji Teruya、Oba Fumiyasu
    • Organizer
      MRM2023/IUMRS-ICA2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Defect Formation and Carrier Compensation in La2SnO2S3: A First-Principles Study2023

    • Author(s)
      Nagafuji Teruya、Gake Tomoya、Takahashi Akira、Bae Soungmin、Oba Fumiyasu
    • Organizer
      MRM2023/IUMRS-ICA2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 第一原理計算を用いたLa2SnO2S3におけるキャリア生成・補償機構の解明2023

    • Author(s)
      長藤瑛哉、我毛智哉、裵星旻、高橋亮、大場史康
    • Organizer
      第43回電子材料研究討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] 第一原理計算によるα-(AlxGa1-x)2O3固溶体の酸素空孔の系統的解析2023

    • Author(s)
      石井孝憲、高橋亮、長藤瑛哉、大場史康
    • Organizer
      第43回電子材料研究討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] 第一原理計算による窒化物・酸化物半導体の設計と新材料開拓2023

    • Author(s)
      大場史康
    • Organizer
      第48回ニューセラミックスセミナー
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 計算科学に立脚した窒化物・酸化物半導体の設計・探索2023

    • Author(s)
      大場史康
    • Organizer
      日本セラミックス協会2023年年会
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算による窒化物・酸化物半導体の設計と探索2022

    • Author(s)
      大場史康
    • Organizer
      日本金属学会2022年秋期講演大会
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] La2CdO2Se2中の固有点欠陥に関する理論的検討2022

    • Author(s)
      我毛智哉、熊谷悠、高橋亮、大場史康
    • Organizer
      日本セラミックス協会第35回秋季シンポジウム
    • Related Report
      2022 Annual Research Report
  • [Presentation] Computational design and exploration of ternary zinc nitride semiconductors2021

    • Author(s)
      Oba Fumiyasu
    • Organizer
      2021 MRS Fall Meeting & Exhibit
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] First-principles study of point defects in CuMO2 (M = Al, Ga, In)2021

    • Author(s)
      Gake Tomoya、Kumagai Yu、Takahashi Akira、Oba Fumiyasu
    • Organizer
      The 12th International Conference on the Science and Technology for Advanced Ceramics
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Prediction of interstitial proton positions in metal oxides2021

    • Author(s)
      Tsunoda Naoki、Kumagai Yu、Oba Fumiyasu
    • Organizer
      The 12th International Conference on the Science and Technology for Advanced Ceramics
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Point defects in CuMO2 (M = Al, Ga, In): A first-principles study2021

    • Author(s)
      Gake Tomoya、Kumagai Yu、Takahashi Akira、Oba Fumiyasu
    • Organizer
      Materials Research Meeting 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Efficient exploration of proton sites in metal oxides2021

    • Author(s)
      Tsunoda Naoki、Kumagai Yu、Oba Fumiyasu
    • Organizer
      Materials Research Meeting 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] ハイスループット第一原理計算による無機材料の設計・予測と新材料探索2021

    • Author(s)
      大場史康
    • Organizer
      日本化学会第101春季年会
    • Related Report
      2020 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データ駆動型新物質探索2021

    • Author(s)
      大場史康
    • Organizer
      2020年度第3回BC・MtM合同委員会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] ハイスループット第一原理計算による無機材料の設計・予測と新材料探索2020

    • Author(s)
      大場史康
    • Organizer
      日本学術振興会第181委員会第34回研究会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Remarks] 理論計算と機械学習により無機材料表面の性質を高精度かつ網羅的に予測

    • URL

      https://www.titech.ac.jp/news/2024/068929

    • Related Report
      2023 Annual Research Report

URL: 

Published: 2020-04-28   Modified: 2024-12-25  

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