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Development of thermoelectric simulation methodology based on density functional theory and application to organic materials

Research Project

Project/Area Number 18H01856
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 29010:Applied physical properties-related
Research InstitutionUniversity of Tsukuba

Principal Investigator

Ishii Hiroyuki  筑波大学, 数理物質系, 准教授 (00585127)

Co-Investigator(Kenkyū-buntansha) 岡本 敏宏  東京大学, 大学院新領域創成科学研究科, 准教授 (80469931)
Project Period (FY) 2018-04-01 – 2022-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥17,290,000 (Direct Cost: ¥13,300,000、Indirect Cost: ¥3,990,000)
Fiscal Year 2021: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Fiscal Year 2020: ¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2019: ¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2018: ¥5,460,000 (Direct Cost: ¥4,200,000、Indirect Cost: ¥1,260,000)
Keywords熱電変換物性 / 大規模計算 / 有機半導体 / 時間依存波束拡散法 / 波束ダイナミクス / 熱電変換 / シミュレーション / 量子ダイナミクス / 密度汎関数
Outline of Final Research Achievements

Well-used perturbation theory, such as deformation potential approximation, is not applicable to organic semiconductors, since electron-phonon coupling of organic semiconductors is much larger than that of inorganic ones. To compute the thermoelectric properties without use of perturbation theory, we extended our “time-dependent wave-packet diffusion (TD-WPD)” approach, which enables us to calculate the charge transport properties using the wave-packet dynamics based on quantum theory. We applied the approach to an organic semiconductor, and showed validity of the approach. Furthermore, we investigated the electronic state and transport properties of n-type organic semiconductors, because not only p-type but also n-type organic semiconductors with high mobility are required to realize organic thermoelectric devices. As the result, we found that, different from p-type organic semiconductors, intramolecular vibrational (phonon) modes significantly affect the mobility of n-type ones.

Academic Significance and Societal Importance of the Research Achievements

高価な装置を必要とするシリコンデバイスに対して、基板に溶液を塗布するだけでアモルファスシリコンを超える移動度を達成できる有機半導体は、安価な材料として大きな強みをもつ。例えばIoT社会の実現に必要な年間1兆個のセンサの半導体材料や、それに電源を供給する熱電材料として有望である。しかし有機半導体は応用研究が先行し、原子レベルでの物性理解が遅れている。シリコンを想定した半導体物理学が、柔らかい有機半導体に適用できないためである。本研究成果の学術的意義は柔らかい材料に特徴的な未知の物性解明で、社会的意義は既存材料の性能向上に貢献する知見を与えることでより良い社会の実現に貢献することである。

Report

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

    (34 results)

All 2021 2020 2019 2018 Other

All Journal Article (12 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 12 results,  Open Access: 11 results) Presentation (18 results) (of which Int'l Joint Research: 7 results,  Invited: 5 results) Remarks (4 results)

  • [Journal Article] "Gate induced modulation of electronic states in monolayer organic field-effect transistor"2021

    • Author(s)
      Hiroyuki Ishii*, Naotaka Kasuya, Nobuhiko Kobayashi*, Kenji Hirose, Shohei Kumagai, Shun Watanabe, and Jun Takeya
    • Journal Title

      Appl. Phys. Lett.

      Volume: 119 Issue: 22 Pages: 223301-223301

    • DOI

      10.1063/5.0058666

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Approaching isotropic charge transport of n-type organic semiconductors with bulky substituents2021

    • Author(s)
      Yu Craig P.、Kojima Naoya、Kumagai Shohei、Kurosawa Tadanori、Ishii Hiroyuki、Watanabe Go、Takeya Jun、Okamoto Toshihiro
    • Journal Title

      Communications Chemistry

      Volume: 4 Issue: 1 Pages: 1-10

    • DOI

      10.1038/s42004-021-00583-2

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Extended π-Electron Delocalization in Quinoid-Based Conjugated Polymers Boosts Intrachain Charge Carrier Transport2021

    • Author(s)
      Mikie Tsubasa、Hayakawa Masahiro、Okamoto Kenta、Iguchi Keitaro、Yashiro Shuhei、Koganezawa Tomoyuki、Sumiya Masatomo、Ishii Hiroyuki、Yamaguchi Shigehiro、Fukazawa Aiko、Osaka Itaru
    • Journal Title

      Chemistry of Materials

      Volume: 33 Issue: 21 Pages: 8183-8193

    • DOI

      10.1021/acs.chemmater.1c02072

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Bent-Shaped p-Type Small Molecule Organic Semiconductors: A Molecular Design Strategy for Next-Generation Practical Applications2020

    • Author(s)
      T. Okamoto, C. Yu, C. Mitsui, M. Yamagishi, H. Ishii, J. Takeya
    • Journal Title

      Journal of the American Chemical Society

      Volume: - Issue: 20 Pages: 9083-9096

    • DOI

      10.1021/jacs.9b10450

    • NAID

      120007168343

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Robust, high-performance n-type organic semiconductors2020

    • Author(s)
      T. Okamoto, S. Kumagai, E Fukuzaki, H. Ishii, G. Watanabe, N. Niitsu, T. Annaka, M. Yamagishi, Y. Tani, H. Sugiura, T. Watanabe, S. Watanabe, and J. Takeya
    • Journal Title

      Sci. Adv.

      Volume: 6 Issue: 18

    • DOI

      10.1126/sciadv.aaz0632

    • Related Report
      2020 Annual Research Report 2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Band-like transporting and thermally durable V-shaped organic semiconductors with a phenyl key block2020

    • Author(s)
      C. Sawabe, S. Kumagai, M. Mitani, H. Ishii, M. Yamagishi, H. Sagayama, R. Kumai, H. Sato, J. Takeya and T. Okamoto
    • Journal Title

      J. Mater. Chem. C,

      Volume: 8 Issue: 40 Pages: 14172-14179

    • DOI

      10.1039/d0tc03318a

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Cooperative Aggregations of Nitrogen-Containing Perylene Diimides Driven by Rigid and Flexible Functional Groups2020

    • Author(s)
      S. Kumagai, H. Ishii, G. Watanabe, T. Annaka, E. Fukuzaki, Y. Tani, H. Sugiura, T. Watanabe, T. Kurosawa, J. Takeya, and T. Okamoto
    • Journal Title

      Chem. Mater.

      Volume: 32 Issue: 21 Pages: 9115-9125

    • DOI

      10.1021/acs.chemmater.0c01888

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Charge mobility calculation of organic semiconductors without use of experimental single-crystal data2020

    • Author(s)
      Ishii Hiroyuki、Obata Shigeaki、Niitsu Naoyuki、Watanabe Shun、Goto Hitoshi、Hirose Kenji、Kobayashi Nobuhiko、Okamoto Toshihiro、Takeya Jun
    • Journal Title

      Scientific Reports

      Volume: 10 Issue: 1 Pages: 2524-2524

    • DOI

      10.1038/s41598-020-59238-2

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Second highest occupied molecular orbital effects on the valence band structure of organic semiconductors2019

    • Author(s)
      Kuroda Yuki、Ishii Hiroyuki、Yoshino Sayaka、Kobayashi Nobuhiko
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 58 Issue: SI Pages: 1-5

    • DOI

      10.7567/1347-4065/ab19b0

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Fabrication of Highly Oriented Multilayer Films of Picene and DNTT on Their Bulklike Monolayer2019

    • Author(s)
      Zhang Chunyang、Tsuboi Hiromu、Hasegawa Yuri、Iwasawa Masato、Sasaki Masahiro、Wakayama Yutaka、Ishii Hiroyuki、Yamada Yoichi
    • Journal Title

      ACS Omega

      Volume: 4 Issue: 5 Pages: 8669-8673

    • DOI

      10.1021/acsomega.9b00826

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Quantitative mobility evaluation of organic semiconductors using quantum dynamics based on density functional theory2018

    • Author(s)
      Ishii Hiroyuki、Inoue Jun-ichi、Kobayashi Nobuhiko、Hirose Kenji
    • Journal Title

      Physical Review B

      Volume: 98 Issue: 23 Pages: 235422-235422

    • DOI

      10.1103/physrevb.98.235422

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Theory of electron transport at the atomistic level2018

    • Author(s)
      Kobayashi Nobuhiko、Ishii Hiroyuki、Hirose Kenji
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 57 Issue: 8S1 Pages: 08NA01-08NA01

    • DOI

      10.7567/jjap.57.08na01

    • NAID

      210000149434

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] Charge transport simulations of organic semiconductors for materials development2021

    • Author(s)
      Hiroyuki Ishii
    • Organizer
      2021 KPS Spring Meeting, Korea-Japan joint symposium
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 有機半導体の電荷輸送におけるポーラロンと動的構造揺らぎの影響2021

    • Author(s)
      石井宏幸、吉田弘幸、小林伸彦
    • Organizer
      第82回応用物理学会秋季学術講演会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Impact of small polaron with low-frequency molecular vibrations on electron mobility of organic semiconductors2021

    • Author(s)
      Hiroyuki Ishii, Hiroyuki Yoshida, Nobuhiko Kobayashi
    • Organizer
      The 10th workshop on Advanced Spectroscopy of Organic Materials for Electronic Applications (ASOMEA-X)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Charge transport calculations of p-type and n-type organic flexible semiconductors based on quantum wave-packet dynamics2021

    • Author(s)
      Hiroyuki Ishii, Hiroyuki Yoshida, Nobuhiko Kobayashi
    • Organizer
      Materials Research Meeting (MRM2021)
    • Related Report
      2021 Annual Research Report
  • [Presentation] 有機半導体における電子と正孔の移動度の差とその微視的起源2021

    • Author(s)
      石井宏幸、吉田弘幸、小林伸彦
    • Organizer
      第69回応用物理学会春季学術講演会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Charge transport simulations based on density functional theory2020

    • Author(s)
      Hiroyuki Ishii
    • Organizer
      International conference on Solid State Devices and Materials 2020 (SSDM2020)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Prediction of Intrinsic Charge Mobility for Materials Developments of Organic Semiconductors2020

    • Author(s)
      Hiroyuki Ishii
    • Organizer
      International Display Workshops 2020 (IDW'20)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 有機半導体の電荷輸送における分子間振動と分子内振動の影響2020

    • Author(s)
      石井宏幸、小林伸彦、広瀬賢二
    • Organizer
      日本物理学会第76回年次大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] Quantitative Prediction of Mobility for Organic Semiconductors using Quantum Dynamics based on Density functional theory2019

    • Author(s)
      Hiroyuki Ishii, J. Inoue, N. Kobayashi and K. Hirose
    • Organizer
      10th International Conference on Materials for Advanced Technologies (ICMAT2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 有機半導体の熱電物性評価のための大規模計算法の開発2019

    • Author(s)
      石井宏幸、小林伸彦、広瀬賢二
    • Organizer
      日本物理学会2019年秋季大会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 量子ダイナミクスによる有機半導体の電荷・熱輸送計算2019

    • Author(s)
      石井宏幸、小林伸彦、広瀬賢二、
    • Organizer
      日本物理学会第75回年次大会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 有機半導体の熱電物性評価のための大規模計算法の開発2019

    • Author(s)
      石井宏幸、小林伸彦
    • Organizer
      第67回応用物理学会春季学術講演会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 有機半導体の結晶構造とキャリア移動度の予測:移動度予測シミュレーション2019

    • Author(s)
      石井宏幸、小畑繁昭、新津直幸、渡邉峻一郎、後藤仁志、広瀬賢二、小林伸彦、岡本敏宏、竹谷純一
    • Organizer
      第66回応用物理学会春季学術講演会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 波束拡散法を用いた有機半導体の熱電物性計算2019

    • Author(s)
      石井宏幸、小林伸彦、広瀬賢二
    • Organizer
      日本物理学会第74回年次大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] High-Performance Simulation for Quantum Charge Transport in Large-Scale Materials2018

    • Author(s)
      Hiroyuki Ishii, Nobuhiko Kobayashi
    • Organizer
      Americas international Meeting on Electrochemistry and Solid state science (AiMES2018)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Second-Highest-Occupied-Orbital Effects on Valence Band Structure of Organic Semiconductors2018

    • Author(s)
      Y. Kuroda, H. Ishii, S. Yoshino, and N. Kobayashi
    • Organizer
      14th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN-14)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] キャリア輸送理論による有機半導体の設計2018

    • Author(s)
      石井宏幸
    • Organizer
      日本物理学会 2018年秋季大会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 第一原理に基づく有機半導体の電子伝導シミュレーション ~電子の遍歴性と局在性が紡ぐ伝導物性~2018

    • Author(s)
      石井宏幸、小林伸彦
    • Organizer
      2018年 第79回応用物理学会秋季学術講演会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Remarks] 石井宏幸のホームページ

    • URL

      http://www.bk.tsukuba.ac.jp/~ishii/

    • Related Report
      2021 Annual Research Report
  • [Remarks] 石井宏幸のホームページ

    • URL

      http://www.bk.tsukuba.ac.jp/~ishii/index.html#achievement

    • Related Report
      2020 Annual Research Report
  • [Remarks] 石井宏幸のホームページ

    • URL

      http://www.bk.tsukuba.ac.jp/~ishii/index.html

    • Related Report
      2019 Annual Research Report 2018 Annual Research Report
  • [Remarks] Hiroyuki Ishii, Ph. D.

    • URL

      http://www.bk.tsukuba.ac.jp/~ishii/index-e.html

    • Related Report
      2018 Annual Research Report

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Published: 2018-04-23   Modified: 2023-01-30  

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