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2016 Fiscal Year Annual Research Report

Theory of impurity-atom defects in organic semiconductors based on by the first-principles calculations

Research Project

Project/Area Number 26400310
Research InstitutionChiba University

Principal Investigator

中山 隆史  千葉大学, 大学院理学研究科, 教授 (70189075)

Project Period (FY) 2014-04-01 – 2017-03-31
Keywords有機半導体 / 第一原理計算 / 不純物欠陥 / 欠陥準位 / 相互作用 / クラスター / 不純物散乱 / キャリア伝導
Outline of Annual Research Achievements

本研究の目的は、第一原理計算を用い、有機半導体の不純物欠陥の形態・形成機構や欠陥準位の特徴・電子物性を解明し、有機半導体の不純物物理を構築することである。特に最終年度は、以下の研究成果を得た。
1.不純物欠陥の荷電化・キャリア散乱特性の解明:(1)有機半導体(PTCDA, pentacene)中で荷電化した様々な金属不純物欠陥の構造安定性を検討し、電気陰性度が小さく分子に分散吸着するAl等の金属原子は高々+1価にイオン化するが、陰性度が大きく固体内でクラスター化するAg等の金属原子は連続エネルギー準位を持つため容易に多価イオン化する。(2)これら荷電特性を反映し、Al等の金属原子は正孔キャリアを捕獲しクーロン散乱でキャリア易動度を大きく低下させるが、Ag等の金属原子はキャリアを捕獲・放出し、高密度で金属的伝導、低密度でトンネル伝導を引き起こす。これら結果は、従来の実験結果を初めて説明する。
2.有機半導体中の不純物欠陥研究の総括:(1)不純物原子が有機半導体中に作る欠陥準位は、電気陰性度と価電子数に依存して大きく4グループに分かれること、(2)金属原子不純物では、陰性度の小さいAl等は有機分子とイオン結合し原子間でクーロン斥力が働くため固体内で分散分布すること、(3)陰性度の大きいAg等は金属原子間で凝集するため固体内でクラスター形成すること、(4)形態を反映して、分散分布した不純物はクーロン散乱で易動度を低下させるが、クラスター化した不純物は金属伝導やトンネルリーク電流を生むこと等、不純物欠陥の形成過程や形態、欠陥が誘起するキャリア輸送特性の一般的な物理描像を解明した。これら成果は、有機半導体の不純物欠陥物理の進展をもたらし、将来のデバイス応用にも大きく寄与すると考えている。

  • Research Products

    (18 results)

All 2017 2016 Other

All Journal Article (7 results) (of which Peer Reviewed: 7 results,  Acknowledgement Compliant: 7 results) Presentation (10 results) (of which Int'l Joint Research: 10 results,  Invited: 1 results) Remarks (1 results)

  • [Journal Article] Metal-atom interactions and clustering in organic semiconductor systems2017

    • Author(s)
      Y. Tomita, T. Park, T. Nakayama
    • Journal Title

      J. Electronic Materials

      Volume: 印刷中 Pages: 印刷中

    • DOI

      doi:10.1007/s11664-016-5090-4

    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Ionization and diffusion of metal atoms under electric field at metal/insulator interfaces; First-principles study2017

    • Author(s)
      Y. Asayama, M. Hiyama, T. Nakayama
    • Journal Title

      Materials Science in Semiconductor Processng

      Volume: 印刷中 Pages: 印刷中

    • DOI

      DOI: 10.1016/j.mssp.2016.09.010

    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Tunneling current characteristics by Al+N isoelectronic traps in Si-TFET; first-principles study2017

    • Author(s)
      S.Iizuka, Y.Asayama, T.Nakayama
    • Journal Title

      Mater. Sci. Semicond. Processing

      Volume: 印刷中 Pages: 印刷中

    • DOI

      http://dx.doi.org/10.1016/j.mssp.2016.11.031

    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Fundamental processes of exciton scattering at organic solar-cell interfaces: One-dimensional model calculation2016

    • Author(s)
      Y. Masugata, H. Iizuka, K. Sato, T. Nakayama
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 55 Pages: 081601-1-8

    • DOI

      http://doi.org/10.7567/JJAP.55.081601

    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Stability and electronic structures of isoelectronic impurity complexes in Si: First-principles study2016

    • Author(s)
      S. Iizuka, T. Nakayama
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 55 Pages: 101301-1-7

    • DOI

      http://doi.org/10.7567/JJAP.55.101301

    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Defect distribution and Schottky barrier at metal/Ge interfaces: Role of metal-induced gap states2016

    • Author(s)
      S. Sasaki, T. Nakayama
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 55 Pages: 111302-1-6

    • DOI

      http://doi.org/10.7567/JJAP.55.111302

    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Physics of Metal/Ge Interfaces; Interface Defects and Fermi-Level Depinning2016

    • Author(s)
      T. Nakayama, S. Sasaki, Y. Asayama
    • Journal Title

      ECS trans

      Volume: 75 Pages: 643-650

    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] Physics of Metal/Ge Interfaces: Interface Defects and Fermi-level Depinning2016

    • Author(s)
      T. Nakayama, S. Sasaki, Y. Asayama
    • Organizer
      PRiME 2016 (Pasific Rim Meeting on Electrochemical and Solid-state Science)
    • Place of Presentation
      Honolulu USA
    • Year and Date
      2016-10-02 – 2016-10-07
    • Int'l Joint Research
  • [Presentation] Charge Retention and Stability of Metal Nanodots in SiO2: First-principles Study on Metal Dependence2016

    • Author(s)
      S. Yamazaki, Y. Asayama, Y. Onda, T. Nakayama
    • Organizer
      SSDM 2016 (Int. Conf. Solid State Devices and Materials)
    • Place of Presentation
      Epochal Tsukuba (Tsukuba Japan)
    • Year and Date
      2016-09-26 – 2016-09-29
    • Int'l Joint Research
  • [Presentation] Metal-Atom Penetration and Clustering Processes in PTCDA Thin Films; First-Principles Study of Film Degradation2016

    • Author(s)
      K. Kawabata, T. Nakayama
    • Organizer
      Int. Conf. Solid State Devices and Materials
    • Place of Presentation
      Epochal Tsukuba (Tsukuba Japan)
    • Year and Date
      2016-09-26 – 2016-09-29
    • Int'l Joint Research
  • [Presentation] First-principles study of optical properties of incommensurate TlInSe2 and TlInS22016

    • Author(s)
      M. Ishikawa, T. Nakayama, K. Wakita, Y. G. Shim, N. Mamedov
    • Organizer
      ICTMC-20 (20th Int. Conf. Ternary and Multinary Compounds)
    • Place of Presentation
      Halle Germany
    • Year and Date
      2016-09-05 – 2016-09-09
    • Int'l Joint Research
  • [Presentation] Structural and electronic stability of metal nanodots in amorphous SiO22016

    • Author(s)
      T. Nakayama, Y. Asayama, Y. Onda
    • Organizer
      ICSNN 2016 (19th Int. Conf. on Superlattices, Nanostructures and Nanodevices)
    • Place of Presentation
      Hong Kong China
    • Year and Date
      2016-07-25 – 2016-07-30
    • Int'l Joint Research
  • [Presentation] Metal-atom interactions and clustering in organic semiconductor systems2016

    • Author(s)
      Y. Tomita, T. Nakayama
    • Organizer
      19th Int. Conf. Superlattices, Nanostructures and Nanodevices
    • Place of Presentation
      Hong Kong China
    • Year and Date
      2016-07-25 – 2016-07-30
    • Int'l Joint Research
  • [Presentation] First-principles study of Giant thermoelectric power in incommensurate TlInSe2 and TlInS22016

    • Author(s)
      M. Ishikawa, T. Nakayama, K. Wakita, Y. G. Shim, N. Mamedov
    • Organizer
      19th Int. Conf. Superlattices, Nanostructures and Nanodevices
    • Place of Presentation
      Hong Kong China
    • Year and Date
      2016-07-25 – 2016-07-30
    • Int'l Joint Research
  • [Presentation] Ionization and diffusion of metal atoms under electric field at metal/insulator interfaces; First-principles study2016

    • Author(s)
      Y. Asayama, M. Hiyama, T. Nakayama
    • Organizer
      ISCSI-VII/ISTDM2016(7th Int. Symp. on Control of Semiconductor Interfaces & Int. SiGe Technology and Device Meeting)
    • Place of Presentation
      Nagoya Univ. (Nagoya Japan)
    • Year and Date
      2016-06-07 – 2016-06-11
    • Int'l Joint Research
  • [Presentation] Tunneling current characteristics by Al+N isoelectronic traps in Si-TFET; first-principles study2016

    • Author(s)
      S. Iizuka, T. Nakayama
    • Organizer
      ISCSI-VII/ISTDM2016(7th Int. Symp. on Control of Semiconductor Interfaces & Int. SiGe Technology and Device Meeting)
    • Place of Presentation
      Nagoya Univ. (Nagoya Japan)
    • Year and Date
      2016-06-07 – 2016-06-11
    • Int'l Joint Research
  • [Presentation] Quantum processes of exciton scattering at organic solar organic solar cell interfaces2016

    • Author(s)
      T. Nakayama
    • Organizer
      EMN (Energy Materials Nanotechnology) Qingdao Meeting 2016
    • Place of Presentation
      Qingdao China
    • Year and Date
      2016-06-07 – 2016-06-10
    • Int'l Joint Research / Invited
  • [Remarks] 千葉大学理学研究科中山研究室ホームページ

    • URL

      http://phys8.s.chiba-u.ac.jp/nakayamal/index.html

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Published: 2018-01-16  

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