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Analysis of reaction process in Catalyst-refered etching by means of first-principles calculations

Research Project

Project/Area Number 15K06505
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Material processing/Microstructural control engineering
Research InstitutionOsaka University

Principal Investigator

Inagaki Kouji  大阪大学, 工学研究科, 助教 (50273579)

Co-Investigator(Renkei-kenkyūsha) MORIKAWA Yoshitada  大阪大学, 大学院工学研究科, 教授 (80358184)
YAMAUCHI Kazuto  大阪大学, 大学院工学研究科, 教授 (10174575)
Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2016: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2015: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Keywords触媒援用加工法 / シリコンカーバイド / 窒化ガリウム / エッチング / 水分子 / メタダイナミックス / 触媒反応 / Pt / NEB / GaN / SiC / H2O / HF / 解離吸着
Outline of Final Research Achievements

Catalyst-referred etching (CARE) is considered as a promising method to smoothen hard-to-work materials, like wideband gap semiconductors, with damage-free and efficient properties. In this project, to provide appropriate guidance on improvement research of the method, etching reaction mechanisms in the atomistic level are analyzed, as well as we are proactive in improvement of analyzing method such as meta-dynamics. We analyzed SiC-H2O-Pt and GaN―H2O-Pt systems where etchant chemical is replaced from hydrogen fluoride applied in previous research to water molecule as a safety material. The reactions of dissociative adsorption of water molecule are analyzed by means of the first-principles calculations. The reaction barriers are found to be sufficiently low which is good agreement with experimental results.

Report

(4 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • 2015 Research-status Report
  • Research Products

    (9 results)

All 2018 2016 2015

All Journal Article (2 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 2 results,  Open Access: 1 results) Presentation (7 results) (of which Int'l Joint Research: 1 results)

  • [Journal Article] Platinum-catalyzed hydrolysis etching of SiC in water: A density functional theory study2018

    • Author(s)
      Pho Van Bui, Daisetsu Toh, Ai Isohashi, Satoshi Matsuyama, Kouji Inagaki, Yasuhisa Sano, Kazuto Yamauchi and Yoshitada Morikawa
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 57 Issue: 5 Pages: 055703-055703

    • DOI

      10.7567/jjap.57.055703

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Study on the mechanism of platinum-assisted hydrofluoric acid etching of SiC using density functional theory calculations2015

    • Author(s)
      .V. Bui, A. Isohashi, H. Kizaki, Y. Sano, K. Yamauchi, Y. Morikawa, and K. Inagaki
    • Journal Title

      Appl. Phys. Lett.

      Volume: 107 Issue: 20

    • DOI

      10.1063/1.4935832

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Open Access
  • [Presentation] Pt触媒を用いたGaN表面CARE加工の第一原理計算による解析 -Ga面のキンク部における反応解析-2018

    • Author(s)
      稲垣耕司, Pho Bui Van, 長谷川未貴, 山内和人, 森川良忠
    • Organizer
      2018年精密工学会春季大会学術講演会G80
    • Related Report
      2017 Annual Research Report
  • [Presentation] 自由エネルギー表面計算を高速化するための新しいメタ ダイナミクス法の開発2018

    • Author(s)
      和田 一真, 稲垣 耕司, 森川 良忠
    • Organizer
      第65回応用物理学会春季学術講演会18p-P2-9
    • Related Report
      2017 Annual Research Report
  • [Presentation] First-Principles Simulations of Platinum-Assisted Water Etching of SiC2016

    • Author(s)
      P. V. Bui, A. Isohashi, K. Inagaki, Y. Sano, K. Yamauchi, and Y. Morikawa
    • Organizer
      ECOSS32 - European Conference on Surface Science
    • Place of Presentation
      Grenoble, France
    • Year and Date
      2016-08-28
    • Related Report
      2016 Research-status Report
  • [Presentation] aN表面CARE加工の反応メカニズムの第一原理計算による解析II -表面キンクサイト周辺のH2O終端構造-2016

    • Author(s)
      稲垣 耕司、森川 良忠、山内 和人
    • Organizer
      第63回応用物理学会春季学術講演会
    • Place of Presentation
      東京工業大学大岡山キャンパス、東京都目黒区
    • Year and Date
      2016-03-20
    • Related Report
      2015 Research-status Report
  • [Presentation] 水とPt触媒によるSiC/GaN表面エッチングの 反応初期過程の第一原理シミュレーション2016

    • Author(s)
      稲垣耕司
    • Organizer
      関西薄膜・表面セミナー
    • Place of Presentation
      神戸セミナーハウス、兵庫県神戸市
    • Related Report
      2016 Research-status Report
  • [Presentation] First‐Principles Simulations of Initial Etching Process of SiC with Water Assisted by Platinum Catalyst2015

    • Author(s)
      P. V. Bui, K. Inagaki, H. Kizaki, Y. Sano, K. Yamauchi and Y. Morikawa
    • Organizer
      The International Conference on Silicon Carbide and Related Materials 2015
    • Place of Presentation
      Giardini Naxos, Italy
    • Year and Date
      2015-10-04
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] GaN表面CARE加工の反応メカニズムの第一原理計算による解析 ステップ/キンク部における水分子の解離吸着2015

    • Author(s)
      稲垣 耕司、森川 良忠、山内 和人
    • Organizer
      第76回応用物理学会秋季学術講演会
    • Place of Presentation
      名古屋国際会議場、愛知県名古屋市
    • Year and Date
      2015-09-14
    • Related Report
      2015 Research-status Report

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Published: 2015-04-16   Modified: 2019-03-29  

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