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

Research Project

Project/Area Number 26400310
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Condensed matter physics I
Research InstitutionChiba University

Principal Investigator

Nakayama Takashi  千葉大学, 大学院理学研究科, 教授 (70189075)

Project Period (FY) 2014-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2016: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2014: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Keywords有機半導体 / 第一原理計算 / 不純物欠陥 / 金属クラスター / 原子間相互作用 / 不純物分布 / 吸着構造 / 励起子散乱 / 欠陥準位 / 相互作用 / クラスター / 不純物散乱 / キャリア伝導 / PTCDA / ペンタセン / 次元依存性 / パイエルス転移
Outline of Final Research Achievements

Atomic configuration and electronic structures of impurity metal atoms in organic semiconductors have been studied by using the first-principles quantum mechanical calculations. This project has clarified that there exist two kinds of atoms, one of which produces scattered distribution in semiconductors and the other of which produces atom clusters between organic molecules. In addition, we showed that the former atoms are always ionized and degrade the carrier mobility, while the latter atoms easily release electrons and promote tunneling leakage currents. These results bring not only the marked progress in defect physics of organic systems but also the valuable compass for developments of future devices.

Report

(4 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Research-status Report
  • 2014 Research-status Report
  • Research Products

    (38 results)

All 2017 2016 2015 2014 Other

All Journal Article (11 results) (of which Peer Reviewed: 11 results,  Acknowledgement Compliant: 10 results,  Open Access: 2 results) Presentation (25 results) (of which Int'l Joint Research: 16 results,  Invited: 4 results) Book (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 Issue: 7 Pages: 3927-3932

    • DOI

      10.1007/s11664-016-5090-4

    • Related Report
      2016 Annual Research Report
    • 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: 78-82

    • DOI

      10.1016/j.mssp.2016.09.010

    • Related Report
      2016 Annual Research Report
    • 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: 279-282

    • DOI

      10.1016/j.mssp.2016.11.031

    • Related Report
      2016 Annual Research Report
    • 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 Issue: 8 Pages: 081601-081601

    • DOI

      10.7567/jjap.55.081601

    • NAID

      210000146929

    • Related Report
      2016 Annual Research Report
    • 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 Issue: 10 Pages: 101301-101301

    • DOI

      10.7567/jjap.55.101301

    • NAID

      210000147118

    • Related Report
      2016 Annual Research Report
    • 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 Issue: 11 Pages: 111302-111302

    • DOI

      10.7567/jjap.55.111302

    • NAID

      210000147222

    • Related Report
      2016 Annual Research Report
    • 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

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Quantum process of exciton dissociation at organic semiconductor interfaces; Effects of interface roughness and hot exciton2016

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

      Jpn. J. Appl. Phys.

      Volume: 55 Issue: 2 Pages: 021601-021601

    • DOI

      10.7567/jjap.55.021601

    • NAID

      210000146019

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] First-Principles Calculation of Electronic Properties of Isoelectronic Impurity Complexes in Si2015

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

      Appl. Phys. Express

      Volume: 8 Issue: 8 Pages: 081301-081301

    • DOI

      10.7567/apex.8.081301

    • NAID

      210000137599

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Tunneling Desorption of Atomic Hydrogen on the Surface of Titanium Dioxide2015

    • Author(s)
      T. Minato, S. Kajita, C-L. Pang, N. Asao, Y. Yamamoto, T. Nakayama, M. Kawai, and Y. Kim
    • Journal Title

      ACS Nano.

      Volume: 9 Issue: 7 Pages: 6837-6842

    • DOI

      10.1021/acsnano.5b01607

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] First-principles study of doping properties in ZnSnAs22015

    • Author(s)
      M. Ishikawa, T. Nakayama
    • Journal Title

      phys. stat. sol. (c)

      Volume: 印刷中 Issue: 6 Pages: 814-817

    • DOI

      10.1002/pssc.201400277

    • Related Report
      2014 Research-status Report
    • 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
    • Related Report
      2016 Annual Research Report
    • 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
    • Related Report
      2016 Annual Research Report
    • 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
    • Related Report
      2016 Annual Research Report
    • 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
    • Related Report
      2016 Annual Research Report
    • 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
    • Related Report
      2016 Annual Research Report
    • 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
    • Related Report
      2016 Annual Research Report
    • 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
    • Related Report
      2016 Annual Research Report
    • 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
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
    • Related Report
      2016 Annual Research Report
    • 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
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Quantum processes of exciton dissociation at organic solar-cell interfaces; Effects ofinterface disorder, hot exciton, and polaron2015

    • Author(s)
      T. Nakayama, H. Iizuka, Y. Masugata
    • Organizer
      Int. Symp. Advanced Nanodevices and Nanotechnology (ISANN 2015))
    • Place of Presentation
      Kona (USA)
    • Year and Date
      2015-11-29
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular Vibration Effects on Exciton Scattering Processes at Organic Semiconductor Interfaces2015

    • Author(s)
      Y. Masugata, T. Nakayama
    • Organizer
      15th Int. Conf. Formation of Semiconductor Interfaces (ICFSI-15)
    • Place of Presentation
      International Conference Center Hiroshima (Hiroshima, Hiroshima)
    • Year and Date
      2015-11-15
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] First-principles study of TlInSe2 and TlInS22015

    • Author(s)
      M. Ishikawa, T. Nakayama, K. Wakita, N. Mamedov
    • Organizer
      Int. Conf. Thermoelectric Materials Science 2015 (TMS2015)
    • Place of Presentation
      Nagoya University (Aichi, Nagoya)
    • Year and Date
      2015-11-09
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] ポリタイプ結晶の電子物性 -積層欠陥と空孔秩序を中心に-2015

    • Author(s)
      中山隆史
    • Organizer
      第45回結晶成長国内会議 (NCCG45)
    • Place of Presentation
      北海道大学 (北海道,札幌)
    • Year and Date
      2015-10-19
    • Related Report
      2015 Research-status Report
    • Invited
  • [Presentation] Chemical Trend of Isoelectronic Traps in Si Tunnel FET; First-Principles Study2015

    • Author(s)
      S. Iizuka, T. Nakayama
    • Organizer
      Int. Conf. Solid State Devices and Materials (SSDM 2015)
    • Place of Presentation
      Sapporo Convention Center (Hokkaido, Sapporo)
    • Year and Date
      2015-09-27
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] First-principles study of Nanostructure of TlInSe22015

    • Author(s)
      M. Ishikawa, T. Nakayama, K. Wakita, N. Mamedov
    • Organizer
      Euro. MRS 2015
    • Place of Presentation
      Warsaw (Poland)
    • Year and Date
      2015-09-14
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Physics of Metal/Ge Interfaces: Fermi-level Unpinning and Interface Disorders2015

    • Author(s)
      T. Nakayama
    • Organizer
      2015 Energy Materials Nanotechnology Cancun Meeting
    • Place of Presentation
      Cancun (Mexico)
    • Year and Date
      2015-07-08
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Why Defect Density Remarkably Increases at Metal/Ge Interfaces;2014

    • Author(s)
      T. Nakayama
    • Organizer
      2014 Workshop on Innovative Nanoscale Devices and Systems (WINDS)
    • Place of Presentation
      Kohala USA
    • Year and Date
      2014-11-30 – 2014-12-05
    • Related Report
      2014 Research-status Report
  • [Presentation] Quantum process of exciton dissociation at disordered organic solar-cell interfaces2014

    • Author(s)
      H. Iizuka, T.Nakayama
    • Organizer
      The 7th Int. Symp. Surface Science
    • Place of Presentation
      Matsue Japan
    • Year and Date
      2014-11-02 – 2014-11-06
    • Related Report
      2014 Research-status Report
  • [Presentation] Theoretical study of current fluctuation in multi-contact molecular bridge systems2014

    • Author(s)
      S. Tsukuda, T.Nakayama
    • Organizer
      Int. Conf. Solid State Devices and Materials (SSDM2014)
    • Place of Presentation
      Tsukuba Japan
    • Year and Date
      2014-09-08 – 2014-09-11
    • Related Report
      2014 Research-status Report
  • [Presentation] Defect distribution and MIGS at metal/Ge interfaces: first-principles study2014

    • Author(s)
      S. Sasaki, T.Hiramastu, K.Kobinata, T.Nakayama
    • Organizer
      Int. Conf. Solid State Devices and Materials (SSDM2014)
    • Place of Presentation
      Tsukuba Japan
    • Year and Date
      2014-09-08 – 2014-09-11
    • Related Report
      2014 Research-status Report
  • [Presentation] Physics of Metal/Ge Interfaces: Fermi-level Unpinning and Interface Disorders2014

    • Author(s)
      T. Nakayama, K.Kobinata, S.Sasaki
    • Organizer
      Int. Uni. Material Research Society (IUMRS 2014)
    • Place of Presentation
      Fukuoka Japan
    • Year and Date
      2014-08-24 – 2014-08-27
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Quantum Process of Exciton Dissociation at Organic Semiconductor Interfaces2014

    • Author(s)
      T. Nakayama, Y.Masugata, K.Sato
    • Organizer
      Int. Conf. Superlattice, Nanostructures, and Nanodevices (ICSNN 2014)
    • Place of Presentation
      Savannah USA
    • Year and Date
      2014-08-03 – 2014-08-08
    • Related Report
      2014 Research-status Report
  • [Presentation] Physics of Fermi-level Unpinning at Metal/Ge Interfaces2014

    • Author(s)
      T. Nakayama, K.Kobinata, S.Sasaki
    • Organizer
      Int. Conf. Superlattice, Nanostructures, and Nanodevices (ICSNN 2014)
    • Place of Presentation
      Savannah USA
    • Year and Date
      2014-08-03 – 2014-08-08
    • Related Report
      2014 Research-status Report
  • [Presentation] First-Principles Study of N, O, and F Molecule-Dot Doping in III-V and II-VI Semiconductors2014

    • Author(s)
      M. Ishikawa, T.Nakayama
    • Organizer
      Int. Conf. Superlattice, Nanostructures, and Nanodevices (ICSNN 2014)
    • Place of Presentation
      Savannah USA
    • Year and Date
      2014-08-03 – 2014-08-08
    • Related Report
      2014 Research-status Report
  • [Book] Electronic processes in organic electronics: Bridging nanostructure, electronic states and device properties2015

    • Author(s)
      Y. Tomita, T. Nakayama
    • Total Pages
      427
    • Publisher
      Springer Japan
    • Related Report
      2014 Research-status Report
  • [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

    • Related Report
      2016 Annual Research Report 2015 Research-status Report 2014 Research-status Report

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Published: 2014-04-04   Modified: 2020-05-15  

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