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Clarification of interface formation and electronic properties of power semiconductors through quantum theoretical computics

Research Project

Project/Area Number 18H03873
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Review Section Medium-sized Section 29:Applied condensed matter physics and related fields
Research InstitutionNagoya University

Principal Investigator

Oshiyama Atsushi  名古屋大学, 未来材料・システム研究所, 特任教授 (80143361)

Co-Investigator(Kenkyū-buntansha) 洗平 昌晃  名古屋大学, 未来材料・システム研究所, 助教 (20537427)
松下 雄一郎  東京工業大学, 物質・情報卓越教育院, 特任准教授 (90762336)
Project Period (FY) 2018-04-01 – 2022-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥42,120,000 (Direct Cost: ¥32,400,000、Indirect Cost: ¥9,720,000)
Fiscal Year 2021: ¥11,050,000 (Direct Cost: ¥8,500,000、Indirect Cost: ¥2,550,000)
Fiscal Year 2020: ¥11,050,000 (Direct Cost: ¥8,500,000、Indirect Cost: ¥2,550,000)
Fiscal Year 2019: ¥11,050,000 (Direct Cost: ¥8,500,000、Indirect Cost: ¥2,550,000)
Fiscal Year 2018: ¥8,970,000 (Direct Cost: ¥6,900,000、Indirect Cost: ¥2,070,000)
Keywords量子論 / 密度汎関数理論 / コンピューティクス / HPC / パワーエレクトロニクス / エピタキシャル成長 / デバイス界面 / 原子反応 / 深層学習 / 機械学習
Outline of Final Research Achievements

The purpose of this project is to resolve problems quantum mechanically in the field of power-semiconductor science based on the computics approach. In methodology viewpoints, we have newly developed order-N orbital-free density-functional-theory (OFDFT) scheme using the neural network, and demonstrated its validity and the higher performance compared with our RSDFT code which is the Gordon-Bell-prize winner in 2011. In semiconductor-science viewpoints, we have unveiled atomic processes in epitaxial growth of GaN and SiC, and microscopically identified carrier traps at the interfaces with gate insulators, using the RSDFT and OFDFT schemes. The obtained achievements are in public as 29 original papers in major science journals and as 11 invited talks in the inter- and intra-national conferences.

Academic Significance and Societal Importance of the Research Achievements

半導体デバイス界面、薄膜成長表面での量子論に立脚した原子プロセス解明は、物理科学的には未踏の重要分野であり、またナノテクノロジーの局面に突入した工学および社会実装の観点からは、国の豊かさを支える技術的基盤である。本課題での量子論計算科学(コンピューティクス)アプローチによる計算手法の開発は、次世代スーパーコンピューター・アーキテクチャにおける計算科学の発展に寄与するものであり、またそれを応用した省エネルギー半導体デバイス構造での表面・界面原子反応の解明は我が国の半導体産業の復権に資するものである。

Report

(5 results)
  • 2022 Final Research Report ( PDF )
  • 2021 Annual Research Report
  • 2020 Annual Research Report
  • 2019 Annual Research Report
  • 2018 Annual Research Report
  • Research Products

    (45 results)

All 2023 2022 2021 2020 2019 2018 Other

All Int'l Joint Research (2 results) Journal Article (28 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 28 results,  Open Access: 1 results) Presentation (12 results) (of which Int'l Joint Research: 9 results,  Invited: 11 results) Remarks (3 results)

  • [Int'l Joint Research] University of Strasbourg(フランス)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] University of Strasbourg/Institut de Physique et Chimie(フランス)

    • Related Report
      2018 Annual Research Report
  • [Journal Article] Microscopic physical origin of charge traps in 3D NAND flash memories2023

    • Author(s)
      Nanataki Fugo、Iwata Jun-Ichi、Chokawa Kenta、Araidai Masaaki、Oshiyama Atsushi、Shiraishi Kenji
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 62 Issue: SC Pages: SC1038-SC1038

    • DOI

      10.35848/1347-4065/acaeb3

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Insight into the step flow growth of gallium nitride based on density functional theory2023

    • Author(s)
      My Bui Kieu、Shiraishi Kenji、Oshiyama Atsushi
    • Journal Title

      Applied Surface Science

      Volume: 613 Pages: 155840-155840

    • DOI

      10.1016/j.apsusc.2022.155840

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Atomic and electronic structures of interfaces between amorphous (Al2O3)_(1-x)(SiO2)_x and GaN polar surfaces revealed by first-principles simulated annealing technique2023

    • Author(s)
      Chokawa Kenta、Shiraishi Kenji、Oshiyama Atsushi
    • Journal Title

      Journal of Applied Physics

      Volume: 133 Issue: 6 Pages: 065301-065301

    • DOI

      10.1063/5.0132033

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Exploration of a large-scale reconstructed structure on GaN(0001) surface by Bayesian optimization2022

    • Author(s)
      Kusaba A.、Kangawa Y.、Kuboyama T.、Oshiyama A.
    • Journal Title

      Applied Physics Letters

      Volume: 120 Issue: 2 Pages: 021602-021602

    • DOI

      10.1063/5.0078660

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] An atomistic insight into reactions and free-energy profiles of NH3 and Ga on GaN surfaces during the epitaxial growth2022

    • Author(s)
      Boero Mauro、My Bui Kieu、Shiraishi Kenji、Ishisone Kana、Kangawa Yoshihiro、Oshiyama Atsushi
    • Journal Title

      Applied Surface Science

      Volume: 599 Pages: 153935-153935

    • DOI

      10.1016/j.apsusc.2022.153935

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Microscopic identification of stepped SiC(0001) and the reaction site of hydrogen-rich epitaxial growth2022

    • Author(s)
      Kimura Tomoya、Chokawa Kenta、Shiraishi Kenji、Oshiyama Atsushi
    • Journal Title

      Physical Review B

      Volume: 106 Issue: 3 Pages: 035309-035309

    • DOI

      10.1103/physrevb.106.035309

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Chickens or Eggs in the Atomic World: Structures and Electronic Properties of Defects in Semiconductors2022

    • Author(s)
      Oshiyama Atsushi
    • Journal Title

      JPSJ News and Comments

      Volume: 19 Pages: 12-12

    • DOI

      10.7566/jpsjnc.19.12

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Atomistic insight into the initial stage of graphene formation on SiC(0001) surfaces2022

    • Author(s)
      Boero Mauro、Imoto Fumihiro、Oshiyama Atsushi
    • Journal Title

      Physical Review Materials

      Volume: 6 Issue: 9 Pages: 093403-093403

    • DOI

      10.1103/physrevmaterials.6.093403

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Atomic and electronic structures of nitrogen vacancies in silicon nitride: Emergence of floating gap states2022

    • Author(s)
      Nanataki Fugo、Shiraishi Kenji、Iwata Jun-ichi、Matsushita Yu-ichiro、Oshiyama Atsushi
    • Journal Title

      Physical Review B

      Volume: 106 Issue: 15 Pages: 155201-155201

    • DOI

      10.1103/physrevb.106.155201

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Microscopic mechanism of adatom diffusion on stepped SiC surfaces revealed by first-principles calculations2021

    • Author(s)
      Seino Kaori、Oshiyama Atsushi
    • Journal Title

      Applied Surface Science

      Volume: 561 Pages: 149927-149927

    • DOI

      10.1016/j.apsusc.2021.149927

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Defect-free interface between amorphous (Al2O3)_(1-x)(SiO2)_x and GaN(0001) revealed by first-principles simulated annealing technique2021

    • Author(s)
      Chokawa Kenta、Shiraishi Kenji、Oshiyama Atsushi
    • Journal Title

      Applied Physics Letters

      Volume: 119 Issue: 1 Pages: 011602-011602

    • DOI

      10.1063/5.0047088

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Order-N orbital-free density-functional calculations with machine learning of functional derivatives for semiconductors and metals2021

    • Author(s)
      Fumihiro Imoto, Masatoshi Imada, and Atsushi Oshiyama
    • Journal Title

      Phys. Rev. Res.

      Volume: 3 Issue: 3 Pages: 033198-033198

    • DOI

      10.1103/physrevresearch.3.033198

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Gallium-gallium weak bond that incorporates nitrogen at atomic steps during GaN epitaxial growth2021

    • Author(s)
      K. M. Bui, K. Shiraishi and A. Oshiyama
    • Journal Title

      Applied Surface Science

      Volume: 557

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Oxygen Incorporation Kinetics in Vicinal m (10-10) Gallium Nitride Growth by Metal‐Organic Vapor Phase Epitaxy2020

    • Author(s)
      Yosho Daichi、Shintaku Fumiya、Inatomi Yuya、Kangawa Yoshihiro、Iwata Jun-Ichi、Oshiyama Atsushi、Shiraishi Kenji、Tanaka Atsushi、Amano Hiroshi
    • Journal Title

      physica status solidi (RRL) Rapid Research Letters

      Volume: 2020 Issue: 6 Pages: 2000142-2000142

    • DOI

      10.1002/pssr.202000142

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Absence of oxygen-vacancy-related deep levels in amorphous (Al2O3)_{1-x}(SiO2)_x: First-principles exploration of gate oxides in GaN-based devices2020

    • Author(s)
      K. Chokawa, T. Narita, D. Kikuta, T. Kachi, K. Shiozaki, A. Oshiyama and K. Shiraishi
    • Journal Title

      Physical Review Applied

      Volume: 14 Issue: 1

    • DOI

      10.1103/physrevapplied.14.014034

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Screw dislocation that converts p-type GaN to n-type: Microscopic study on Mg condensation and leakagae current in p-n diodes2020

    • Author(s)
      T. Nakano, Y. Harashima, K. Chokawa, K. Shiraishi, A. Oshiyama, Y. Kangawa, S. Usami, N. Mayama, K. Toda, A. Tanaka, Y. Honda, and H. Amano
    • Journal Title

      Applied Physics Letters

      Volume: 117 Issue: 1

    • DOI

      10.1063/5.0010664

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Microscopic Identification of Surface Steps on SiC by Density-Functional Calculations2020

    • Author(s)
      K. Seino and A. Oshiyama
    • Journal Title

      Material Science Forum (Trans Tech Publications)

      Volume: 1004 Pages: 145-152

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Computational study of oxygen stability in vicinal m(10-10)-GaN growth by MOVPE2020

    • Author(s)
      Shintaku Fumiya、Yosho Daichi、Kangawa Yoshihiro、Iwata Jun-Ichi、Oshiyama Atsushi、Shiraishi Kenji、Tanaka Atsushi、Amano Hiroshi
    • Journal Title

      Applied Physics Express

      Volume: 13 Issue: 5 Pages: 055507-055507

    • DOI

      10.35848/1882-0786/ab8723

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Density-Functional Calculations for Structures and Energetics of Atomic Steps and their Implication for Surface Morphology on Si-face SiC Polar Surfaces2020

    • Author(s)
      K. Seino and A. Oshiyama
    • Journal Title

      Physical Review B

      Volume: 101 Issue: 19

    • DOI

      10.1103/physrevb.101.195307

    • NAID

      120006884973

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Energetics of the surface step and its morphology on the 3C-SiC(111) surface clarified by the density-functional theory2019

    • Author(s)
      Seino Kaori、Oshiyama Atsushi
    • Journal Title

      Applied Physics Express

      Volume: 13 Issue: 1 Pages: 015506-015506

    • DOI

      10.7567/1882-0786/ab598a

    • NAID

      210000157618

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A two-dimensional liquid-like phase on Ga-rich GaN (0001) surfaces evidenced by first principles molecular dynamics2019

    • Author(s)
      Bui Kieu My、Boero Mauro、SHIRAISHI Kenji、Oshiyama Atsushi
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 59 Issue: SG Pages: 1-5

    • DOI

      10.7567/1347-4065/ab650b

    • NAID

      210000157879

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] First-principle study of ammonia decomposition and nitrogen incorporation on the GaN surface in metal organic vapor phase epitaxy2019

    • Author(s)
      Bui Kieu My、Iwata Jun-Ichi、Kangawa Yoshihiro、Shiraishi Kenji、Shigeta Yasuteru、Oshiyama Atsushi
    • Journal Title

      Journal of Crystal Growth

      Volume: 507 Pages: 421-424

    • DOI

      10.1016/j.jcrysgro.2018.11.031

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-Principles Study of Oxygen-Related Defects on 4H-SiC Surface: The Effects of Surface Amorphous Structure2019

    • Author(s)
      Y. Matsushita, Y. Furukawa, Y. Hijikata, T. Ohshima
    • Journal Title

      Applied Surface Science

      Volume: 464 Pages: 451-454

    • DOI

      10.1016/j.apsusc.2018.09.072

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Native point defects and carbon clusters in 4H-SiC: A hybrid functional study2019

    • Author(s)
      Kobayashi Takuma、Harada Kou、Kumagai Yu、Oba Fumiyasu、Matsushita Yu-ichiro
    • Journal Title

      Journal of Applied Physics

      Volume: 125 Issue: 12 Pages: 125701-125701

    • DOI

      10.1063/1.5089174

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Microscopic mechanism of carbon annihilation upon SiC oxidation due to phosphorus treatment: Density functional calculations combined with ion mass spectrometry2018

    • Author(s)
      Kobayashi Takuma、Matsushita Yu-ichiro、Okuda Takafumi、Kimoto Tsunenobu、Oshiyama Atsushi
    • Journal Title

      Applied Physics Express

      Volume: 11 Issue: 12 Pages: 121301-121301

    • DOI

      10.7567/apex.11.121301

    • NAID

      210000136420

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Reaction Pathway of Surface-Catalyzed Ammonia Decomposition and Nitrogen Incorporation in Epitaxial Growth of Gallium Nitride2018

    • Author(s)
      Bui Kieu My、Iwata Jun-Ichi、Kangawa Yoshihiro、Shiraishi Kenji、Shigeta Yasuteru、Oshiyama Atsushi
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 122 Issue: 43 Pages: 24665-24671

    • DOI

      10.1021/acs.jpcc.8b05682

    • NAID

      120006554478

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structural determination of phosphosilicate glass based on first-principles molecular dynamics calculation2018

    • Author(s)
      Kobayashi Takuma、Matsushita Yu-ichiro、Kimoto Tsunenobu、Oshiyama Atsushi
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 58 Issue: 1 Pages: 011001-011001

    • DOI

      10.7567/1347-4065/aae89b

    • NAID

      210000135187

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structural stability and energy levels of carbon-related defects in amorphous SiO2 and its interface with SiC2018

    • Author(s)
      Matsushita Yu-ichiro、Oshiyama Atsushi
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 57 Issue: 12 Pages: 125701-125701

    • DOI

      10.7567/jjap.57.125701

    • NAID

      210000149880

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Presentation] `Clarification of Microscopic Mechanisms of GaN Epitaxial Growth and Interface Formation by Density-Functional Calculations2022

    • Author(s)
      Atsushi Oshiyama
    • Organizer
      The 20th International Conference on Metalorganic Vapor Phase Epitaxy
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Computics approach to development of the next-generation semiconductor science2022

    • Author(s)
      Atsushi Oshiyama
    • Organizer
      The 30th Anniversary Symposium of the Center for Computational Sciences at the University of Tsukuba
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Computics Approach to Dislocation-Impurity Complexes and Interface Characteristics of GaN Devices2021

    • Author(s)
      Atsushi Oshiyama
    • Organizer
      The 31st Int Conf Defects in Semiconducotors
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Computics Approach in Science of Power Electronics2021

    • Author(s)
      Atsushi Oshiyama
    • Organizer
      1st Int Conf on Computational Science and Data Analytics: COMDATA 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Structures, electron states and reactions on growing surfaces and at device interfaces of SiC and GaN2021

    • Author(s)
      A. Oshiyama
    • Organizer
      International Symposium on Wide Gap Semiconductor Growth, Process and Device Simulation 2021 (ISWGPDs2021)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] パワー半導体エピタキシャル成長機構解明とデバイス界面制御に向けたコンピュ―ティクス・アプローチ2021

    • Author(s)
      押山淳
    • Organizer
      計算物質科学人材育成コンソーシアム(PCoMS)シンポジウム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Computics Approach toward Clarification of Atomic Reactions during Epitaxial Growth of GaN2020

    • Author(s)
      A. Oshiyama
    • Organizer
      Int. Conf. Simulation of Semiconductor Processes and Devices (SISPAD)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 大規模第一原理計算とデバイス・プロセスシミュレータ統合に向けて-パワー半導体を中心に-2020

    • Author(s)
      押山淳
    • Organizer
      電子情報通信学会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Large-scale density-functional calculations in real space and its application to bilayer graphene and semiconductor epitaxial growth2019

    • Author(s)
      Atsushi Oshiyama
    • Organizer
      American Physical Society March Meeting (Boston, USA)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Reaction Pathway of Surface-Catalyzed Ammonia Decomposition and Nitrogen Incorporation in Epitaxial Growth of Gallium Nitride2019

    • Author(s)
      K.M. Bui, M. Boero, K. Shiraishi and A. Oshiyama
    • Organizer
      American Physical Society March Meeting (Boston, USA)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Computics approach to power semiconductors: Reactions in GaN epitaxial growth and carrier traps near SiC/SiO2 Interfaces2018

    • Author(s)
      Atsushi Oshiyama
    • Organizer
      37th Electronic Materials Symposium (Nagahama, Shiga Japan)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Electronic Properties of Nanometer-Scale Surfaces and Interfaces through Computics Approach2018

    • Author(s)
      押山 淳
    • Organizer
      日本真空表面学会学術講演会(神戸)
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Remarks] 押山研究室 名古屋大学未来材料・システム研究所

    • URL

      http://ccs.engg.nagoya-u.ac.jp/oshiyama/

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report 2018 Annual Research Report
  • [Remarks] 「富岳」成果創出加速プログラム 省エネルギー次世代半導体デバイス開発のための量子論

    • URL

      https://fugaku-semicon.jp/

    • Related Report
      2021 Annual Research Report
  • [Remarks] 名古屋大学未来材料システム研究所 押山研究室

    • URL

      http://ccs.engg.nagoya-u.ac.jp/oshiyama/

    • Related Report
      2019 Annual Research Report

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Published: 2018-04-23   Modified: 2024-01-30  

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