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Development of calculation method for physical properties based on the possible atomic configurations and its application to the IV group semiconductor materials

Research Project

Project/Area Number 16K04950
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Crystal engineering
Research InstitutionOkayama Prefectural University

Principal Investigator

Sueoka Koji  岡山県立大学, 情報工学部, 教授 (30364095)

Co-Investigator(Kenkyū-buntansha) 山本 秀和  千葉工業大学, 工学部, 教授 (00581141)
中塚 理  名古屋大学, 工学研究科, 教授 (20334998)
Research Collaborator YAMAMOTO Hidekazu  
NAKATSUKA Osamu  
Project Period (FY) 2016-10-21 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2018: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2017: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2016: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Keywords第一原理計算 / 統計熱力学 / IV族半導体 / 原子配置 / 材料物性値 / シリコン単結晶 / 太陽電池 / パワーデバイス用シリコン / 大口径シリコン結晶 / 半導体 / 熱統計力学
Outline of Final Research Achievements

The purposes of this study are to develop the new calculation method of possible atomic configuration and physical properties and to apply the method for IV group semiconductors which are the main materials of electronics devices.
The main results are (1) the propose of an approach based on statistical thermodynamics and ab initio calculations to predict properties of materials composed of different types of atoms, and (2) that the method was applied to the three topics of Si crystal growth, lifetime control defects of Si IGBT, and IV group solar cell.

Academic Significance and Societal Importance of the Research Achievements

本研究により開発した材料物性に関する計算手法はこれまで報告はなく独創性が高い.この手法は汎用性が高く,ダイヤモンド構造を有するIV族半導体の諸問題に適用可能である.とくに,450 mm直径無欠陥Si結晶について提示した育成条件は,わが国のSi結晶メーカにとって極めて有益なデータとなる.また,パワーデバイス用Si結晶中のライフタイム制御欠陥の構造変化機構の解明や太陽電池用IV族混晶系半導体における置換位置を占める添加元素の割合とバンドギャップの予測についての成果は,IV族半導体を用いた電子デバイスの高性能化につながる主要な成果であり,産業界において結晶の品質改善や製品の開発加速に寄与する.

Report

(4 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • 2016 Research-status Report
  • Research Products

    (44 results)

All 2019 2018 2017 2016 Other

All Int'l Joint Research (3 results) Journal Article (18 results) (of which Int'l Joint Research: 5 results,  Peer Reviewed: 18 results) Presentation (23 results) (of which Int'l Joint Research: 9 results,  Invited: 7 results)

  • [Int'l Joint Research] STR Group, Inc. - Soft Impact, Ltd(ロシア連邦)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] ゲント大学(ベルギー)

    • Related Report
      2016 Research-status Report
  • [Int'l Joint Research] ワルシャワ工科大学(ポーランド)

    • Related Report
      2016 Research-status Report
  • [Journal Article] Computer Simulation of Concentration Distribution of Intrinsic Point Defect Valid for All Pulling Conditions in Large-Diameter Czochralski Si Crystal Growth2019

    • Author(s)
      Koji Sueoka, Yuji Mukaiyama, Susumu Maeda, Masaya Iizuka, and Vasif Mamedov
    • Journal Title

      ECS Journal of Solid State Science and Technology

      Volume: 8 Issue: 4 Pages: P228-P238

    • DOI

      10.1149/2.0011904jss

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Density Functional Theory Study on Defect Behavior Related to the Bulk Lifetime of Silicon Crystals for Power Device Application2019

    • Author(s)
      Tsuchiya Daiki、Sueoka Koji、Yamamoto Hidekazu
    • Journal Title

      physica status solidi (a)

      Volume: 2019 Issue: 10 Pages: 1800615-1800615

    • DOI

      10.1002/pssa.201800615

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Point Defect Reaction in Silicon Wafers by Rapid Thermal Processing at More Than 1300°C Using an Oxidation Ambient2019

    • Author(s)
      Sudo Haruo、Nakamura Kozo、Maeda Susumu、Okamura Hideyuki、Izunome Koji、Sueoka Koji
    • Journal Title

      ECS Journal of Solid State Science and Technology

      Volume: 8 Issue: 1 Pages: P35-P40

    • DOI

      10.1149/2.0121901jss

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Gettering Sinks for Metallic Impurities Formed by Carbon-Cluster Ion Implantation in Epitaxial Silicon Wafers for CMOS Image Sensor2018

    • Author(s)
      Onaka-Masada Ayumi、Okuyama Ryosuke、Shigematsu Satoshi、Okuda Hidehiko、Kadono Takeshi、Hirose Ryo、Koga Yoshihiro、Sueoka Koji、Kurita Kazunari
    • Journal Title

      IEEE Journal of the Electron Devices Society

      Volume: 6 Pages: 1200-1206

    • DOI

      10.1109/jeds.2018.2872976

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Gettering mechanism in hydrocarbon-molecular-ion-implanted epitaxial silicon wafers revealed by three-dimensional atom imaging2018

    • Author(s)
      Onaka-Masada Ayumi、Okuyama Ryosuke、Nakai Toshiro、Shigematsu Satoshi、Okuda Hidehiko、Kobayashi Koji、Hirose Ryo、Kadono Takeshi、Koga Yoshihiro、Shinohara Masanori、Sueoka Koji、Kurita Kazunari
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 57 Issue: 9 Pages: 091302-091302

    • DOI

      10.7567/jjap.57.091302

    • NAID

      210000149622

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First principles analysis on the stability of C, Sn atoms near the surface of Ge thin film2018

    • Author(s)
      只野 快,末岡 浩治
    • Journal Title

      Transactions of the JSME (in Japanese)

      Volume: 84 Issue: 858 Pages: 17-00542-17-00542

    • DOI

      10.1299/transjsme.17-00542

    • NAID

      130006401867

    • ISSN
      2187-9761
    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Stability of Excess Oxygen Atoms near Oxide Precipitate and Oxygen Solubility in Silicon Crystal2018

    • Author(s)
      Eiji Kamiyama and Koji Sueoka
    • Journal Title

      ECS Journal of Solid State Science and Technology

      Volume: 7 Issue: 3 Pages: P102-P108

    • DOI

      10.1149/2.0101803jss

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Systematic Density Functional Theory Investigation of Stability of Dopant Atoms in Ge Ultra-Thin Film Grown on Si Substrate2017

    • Author(s)
      Jun Inagakia and Koji Sueoka
    • Journal Title

      ECS Journal of Solid State Science and Technology

      Volume: 6 Issue: 4 Pages: P154-P160

    • DOI

      10.1149/2.0191704jss

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Density Functional Theory Calculations of Atomic Configurations and Bandgaps of C-, Ge-, and Sn-Doped Si Crystals for Solar Cells2017

    • Author(s)
      Kento Toyosaki and Koji Sueoka
    • Journal Title

      ECS Journal of Solid State Science and Technology

      Volume: 6 Issue: 5 Pages: P326-P331

    • DOI

      10.1149/2.0311705jss

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Density Functional Theory Study of the Stress Impact on Formation Enthalpy of Intrinsic Point Defect around Dopant Atom in Ge Crystal2017

    • Author(s)
      Shunta Yamaoka, Koji Kobayashi, and Koji Sueoka
    • Journal Title

      ECS Journal of Solid State Science and Technology

      Volume: 6 Issue: 7 Pages: P383-P398

    • DOI

      10.1149/2.0131707jss

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Density Functional Theory Study on Formation Energy and Diffusion Path of Metal Atom near Dopant in Si Crystals2017

    • Author(s)
      Atsuhiro Yamada and Koji Sueoka
    • Journal Title

      ECS Journal of Solid State Science and Technology

      Volume: 6 Issue: 4 Pages: P125-P131

    • DOI

      10.1149/2.0131704jss

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study of Impact of Internal and External Stresses on Thermal Equilibrium Concentrations of Intrinsic Point Defects in Doped Si Crystals2017

    • Author(s)
      Koji Kobayashi, Shunta Yamaoka, Koji Sueoka
    • Journal Title

      ECS Journal of Solid State State Science and Technology

      Volume: 6 Issue: 1 Pages: P78-P99

    • DOI

      10.1149/2.0261701jss

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Density functional theory study of stable configurations of substitutionaland interstitial C and Sn atoms in Si and Ge crystals2017

    • Author(s)
      Hiroki Koyama, Koji Sueoka
    • Journal Title

      Journal of Crystal Growth

      Volume: 463 Pages: 110-115

    • DOI

      10.1016/j.jcrysgro.2017.01.054

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] First-principles calculation of atomic configurations of carbon and tin near the surface of a silicon thin film used for solar cells2017

    • Author(s)
      Kai Tadano, Koji Sueoka
    • Journal Title

      Materials Science in Semiconductor Processing

      Volume: 63 Pages: 45-51

    • DOI

      10.1016/j.mssp.2017.01.021

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Thermal equilibrium concentration of intrinsic point defects in heavily doped silicon crystals - Theoretical study of formation energy and formation entropy in area of influence by dopants -2017

    • Author(s)
      K. Kobayashi, S. Yamaoka, K. Sueoka, J. Vanhellemont
    • Journal Title

      Journal of Crystal Growth

      Volume: 印刷中

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Theoretical study of the impact of stress and interstitial oxygen on the behavior of intrinsic point defects in growing Czochralski Si crystals2017

    • Author(s)
      K. Sueoka, K. Nakamura, J. Vanhellemont
    • Journal Title

      Journal of Crystal Growth

      Volume: 印刷中

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Density functional theory study of dopant effect on formation energy of intrinsic point defects in germanium crystals2017

    • Author(s)
      S. Yamaoka, K. Kobayashi, K. Sueoka, J. Vanhellemont
    • Journal Title

      Journal of Crystal Growth

      Volume: 印刷中

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Modeling of intrinsic point defect properties and clusteringduring single crystal silicon and germanium growth from a melt2017

    • Author(s)
      Jan Vanhellemont, Eiji Kamiyama, Kozo Nakamura, Piotr Spiewak, Koji Sueoka
    • Journal Title

      Journal of Crystal Growth

      Volume: 印刷中

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] Computer Simulation of Concentration Distribution of Intrinsic Point Defect Valid for All Pulling Conditions in Large-Diameter Czochralski Si Crystal Growth2018

    • Author(s)
      Koji Sueoka, Yuji Mukaiyama, Susumu Maeda, Masaya Iizuka, and Vasif Mamedov
    • Organizer
      ECS 2018 Fall Meeting (High Purity and High Mobility Semiconductors)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 第一原理計算によるSi 結晶中のライフタイム制御欠陥の挙動解析2018

    • Author(s)
      土屋大輝,末岡浩治,山本秀和
    • Organizer
      パワーデバイス用シリコンおよび関連半導体材料に関する研究会(第6回)
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] Si結晶育成中の点欠陥挙動に与えるドーパントと熱応力の影響2018

    • Author(s)
      末岡浩治
    • Organizer
      日本学術振興会第145委員会 第159回研究会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 大口径CZ-Si結晶育成における点欠陥挙動の数値シミュレーション2018

    • Author(s)
      末岡 浩治, 向山 裕次,前田 進,飯塚 将也,バシフ マメドフ
    • Organizer
      第31回計算力学講演会(CMD2018)
    • Related Report
      2018 Annual Research Report
  • [Presentation] Si中のフレンケルペア形成・再結合過程に関する第一原理解析2018

    • Author(s)
      末岡浩治
    • Organizer
      2018年秋季応用物理学会学術講演会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 大口径CZ-Si結晶育成における点欠陥挙動の数値シミュレーション2018

    • Author(s)
      末岡 浩治, 向山 裕次,前田 進,飯塚 将也,バシフ マメドフ
    • Organizer
      2018年秋季応用物理学会学術講演会
    • Related Report
      2018 Annual Research Report
  • [Presentation] First-principles analysis of defect behavior related to the bulk lifetime of silicon crystals for power device application2018

    • Author(s)
      Tsuchiya Daiki, Sueoka Koji, Yamamoto Hidekazu
    • Organizer
      E-MRS 2018 Spring Meeting
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] First-principles analysis on the stability of interstitial metal atoms near the (001) surface of Si wafer2018

    • Author(s)
      Noriyuki Nonoda and Koji Sueoka
    • Organizer
      E-MRS 2018 Spring Meeting
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] First-principles analysis on Frenkel pair formation/annihilation in Si crystals2018

    • Author(s)
      Hiroaki Fukuda and Koji Sueoka
    • Organizer
      E-MRS 2018 Spring Meeting
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] First-principles analysis on Frenkel pair formation/annihilation in Si crystals2018

    • Author(s)
      Hiroaki Fukuda and Koji Sueoka
    • Organizer
      E-MRS Spring Meeting 2018
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Computer Simulation of Intrinsic Point Defect Behaviors Valid for All Pulling Conditions in Large-diameter Czochralski Si Crystal Growth2018

    • Author(s)
      Koji Sueoka, Shunta Yamaoka, Susumu Maeda, Yuji Mukaiyama, Masaya Iizuka andVasif M. Mamedov
    • Organizer
      ECS Fall Meeting 2018
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Si基板の開発に資する第一原理計算 ~ 点欠陥の制御と不純物ゲッタリング ~2017

    • Author(s)
      末岡浩治
    • Organizer
      電気化学会
    • Place of Presentation
      首都大学東京
    • Year and Date
      2017-03-25
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] ゲッタリング技術開発に資する数値シミュレーション2017

    • Author(s)
      末岡浩治
    • Organizer
      第78回応用物理学会秋季学術講演会
    • Related Report
      2017 Research-status Report
    • Invited
  • [Presentation] Si単結晶中のフレンケルペア形成に関する第一原理解析2017

    • Author(s)
      福田大晃,末岡浩治
    • Organizer
      日本機械学会 第 30 回計算力学講演会(CMD2017)
    • Related Report
      2017 Research-status Report
  • [Presentation] Si薄膜表面近傍におけるCとSnの原子配置および熱平衡濃度に関する第一原理解析2017

    • Author(s)
      只野快,末岡浩治
    • Organizer
      日本機械学会 第 30 回計算力学講演会(CMD2017)
    • Related Report
      2017 Research-status Report
  • [Presentation] 太陽電池用IV族混晶系半導体中の原子配置に関する第一原理解析2017

    • Author(s)
      小山広貴,末岡浩治
    • Organizer
      日本機械学会 第 30 回計算力学講演会(CMD2017)
    • Related Report
      2017 Research-status Report
  • [Presentation] Si単結晶育成時の熱応力の異方性が二次欠陥挙動に与える影響2017

    • Author(s)
      神山栄治,末岡浩治
    • Organizer
      日本機械学会 第 30 回計算力学講演会(CMD2017)
    • Related Report
      2017 Research-status Report
  • [Presentation] GeSnC系薄膜の表面近傍におけるCとSn原子の形成エネルギーと熱平衡濃度の算出2017

    • Author(s)
      只野快,末岡浩治
    • Organizer
      第78回応用物理学会秋季学術講演会
    • Related Report
      2017 Research-status Report
  • [Presentation] IV族混晶系半導体中の原子配置に関する第一原理解析2017

    • Author(s)
      小山広貴,末岡浩治
    • Organizer
      第78回応用物理学会秋季学術講演会
    • Related Report
      2017 Research-status Report
  • [Presentation] Density Functional Theory Study on Formation Energy and Diffusion Path of2016

    • Author(s)
      A. Yamada, K. Sueoka
    • Organizer
      The 7th International Symposium on Advanced Science and Technology of Silicon Materials
    • Place of Presentation
      Kona, USA
    • Year and Date
      2016-11-21
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] First Principles Analysis on Frenkel Pair Formation from Oxygen Clusters in Si2016

    • Author(s)
      H. Fukuda, K. Sueoka
    • Organizer
      The 7th International Symposium on Advanced Science and Technology of Silicon Materials
    • Place of Presentation
      Kona, USA
    • Year and Date
      2016-11-21
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Unified Model for the Impact of Thermal Stress and Doping on the Formation of Intrinsic Point Defects in Growing Si Crystal2016

    • Author(s)
      K. Kobayashi, S. Yamaoka, K. Sueoka
    • Organizer
      The 7th International Symposium on Advanced Science and Technology of Silicon Materials
    • Place of Presentation
      Kona, USA
    • Year and Date
      2016-11-21
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] 高品位Si,Ge基板の開発に資する第一原理計算 ~ 大口径結晶成長中の点欠陥制御から基板熱処理中の不純物ゲッタリングまで ~2016

    • Author(s)
      末岡浩治
    • Organizer
      電子情報通信学会
    • Place of Presentation
      機械振興会館
    • Related Report
      2016 Research-status Report
    • Invited

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Published: 2016-10-24   Modified: 2020-03-30  

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