Design of functionalized graphene by controlling nanostructures

• Project/Area Number: 26390062
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Thin film/Surface and interfacial physical properties
• Research Institution: Tokyo Institute of Technology
• Principal Investigator: Fujimoto Yoshitaka 東京工業大学, 理学院, 研究員 (70436244)
• Project Period (FY): 2014-04-01 – 2018-03-31
• Project Status: Completed (Fiscal Year 2017)
• Budget Amount: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000); Fiscal Year 2016: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2015: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000); Fiscal Year 2014: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
• Keywords: グラフェン / 異種原子ドープ / ガス吸着 / ドーピング / 第一原理計算 / カーボン系ナノ物質

Outline of Final Research Achievements

Adsorptions of impurity molecules on graphene doped with heteroatoms are studied to manipulate electronic structures and properties of graphene. It is found that hydrogen molecules are dissociatively adsorbed on N-doped graphene, and the N-doped graphene is expected to be useful materials as sensors and hydrogen storages. The B-doped graphene is also found to be important sensor materials for detecting NOx molecules due to adsorptions of NOx on doped graphene.

Research Products

• [Journal Article] First-principles theoretical investigation of graphene layers for sensor applications (2017)
  • Author(s): Fujimoto Yoshitaka
  • Journal Title: Nanomaterials and Nanotechnology Volume: 7 Pages: 1-7
  • DOI: 10.1177/1847980417737645
  • Peer Reviewed / Open Access
• [Journal Article] Formation and Physical Properties of h-BN Atomic Layers: A First-Principles Density-Functional Study (2017)
  • Author(s): Y. Fujimoto
  • Journal Title: Advances in Materials Science and Engineering Volume: 2017 Pages: 1-6
  • DOI: 10.1155/2017/2676432
  • Peer Reviewed / Open Access
• [Journal Article] Energetics and scanning tunneling microscopy images of B and N defects in graphene bilayer (2017)
  • Author(s): Y. Fujimoto, S. Saito
  • Journal Title: Springer Proceedings in Physics Volume: 186 Pages: 107-112
  • DOI: 10.1007/978-3-319-46601-9_13
  • ISBN: 9783319466002, 9783319466019
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Interlayer distances and band-gap tuning of hexagonal boron-nitride bilayers (2016)
  • Author(s): Y. Fujimoto, S. Saito
  • Journal Title: Journal of the Ceramic Society of Japan Volume: 124 Issue: 5 Pages: 584-586
  • DOI: 10.2109/jcersj2.15285
  • NAID: 130005149945
  • ISSN: 1348-6535, 1882-0743
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Gas adsorption, energetics and electronic properties of boron- and nitrogen-doped bilayer graphenes (2016)
  • Author(s): Y. Fujimoto, S. Saito
  • Journal Title: Chemical Physics Volume: 478 Pages: 55-61
  • DOI: 10.1016/j.chemphys.2016.05.014
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Band engineering and relative stabilities of hexagonal boron-nitride bilayers under biaxial strains (2016)
  • Author(s): Y. Fujimoto, S. Saito
  • Journal Title: Physical Review B Volume: 94 Issue: 24 Pages: 245427-245427
  • DOI: 10.1103/physrevb.94.245427
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Effects of ｓtrain on ｃarbon ｄonors and acceptors in hexagonal boron-nitride monolayers (2016)
  • Author(s): Y. Fujimoto, S. Saito
  • Journal Title: Physical Review B Volume: 93 Issue: 4 Pages: 45402-45402
  • DOI: 10.1103/physrevb.93.045402
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Atomic geometries and electronic structures of hexagonal boron-nitride bilayers under strain (2015)
  • Author(s): Y. Fujimoto, S. Saito
  • Journal Title: Journal of the Ceramic Society of Japan Volume: 123 Issue: 1439 Pages: 576-578
  • DOI: 10.2109/jcersj2.123.576
  • NAID: 130005085547
  • ISSN: 1348-6535, 1882-0743
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Electronic Structures and Stabilities of bilayer graphene doped with boron and nitrogen (2015)
  • Author(s): Y. Fujimoto, S. Saito
  • Journal Title: Surface Science Volume: 印刷中 Pages: 57-61
  • DOI: 10.1016/j.susc.2014.11.013
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Formation, Energetics and Electronic Properties of Graphene Monolayer and Bilayer Doped with Heteroatoms (2015)
  • Author(s): Y. Fujimoto
  • Journal Title: Advances in Condensed Matter Phyics Volume: 2015 Pages: 1-14
  • DOI: 10.1155/2015/571490
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Adsorption of Molecules on Nitrogen-Doped Graphene: A First-Principles Study (2015)
  • Author(s): Y. Fujimoto, S. Saito
  • Journal Title: JPS Conference Proceedings Volume: 4
  • Peer Reviewed
• [Journal Article] Atomic geometries and electronic structures of hexagonal boron-nitride bilayers under strain (2015)
  • Author(s): Y. Fujimoto, S. Saito
  • Journal Title: Journal of the Ceramic Society of Japan Volume: 印刷中
  • NAID: 130005085547
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Hydrogen adsorption and anomalous electronic properties of nitrogen-doped graphene (2014)
  • Author(s): Y. Fujimoto, S. Saito
  • Journal Title: Journal of Applied Physics Volume: 115 Issue: 15 Pages: 1537011-7
  • DOI: 10.1063/1.4871465
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Electronic structures of hexagonal boron-nitride monolayers: strain-induced effects (2014)
  • Author(s): Y. Fujimoto, T. Koretsune, S. Saito
  • Journal Title: Journal of the Ceramic Society of Japan Volume: 122 Pages: 346-348
  • NAID: 130004950951
  • Peer Reviewed
• [Journal Article] Electronic structures of carbon-doped hexagonal boron nitride sheet: A density-functional study (2014)
  • Author(s): Y. Fujimoto, T. Koretsune, S. Saito
  • Journal Title: JPS Conference Procededings Volume: 1
  • Peer Reviewed
• [Presentation] Gas adsorption, stabilities and electronic properties of graphene monolayers and bilayers doped with B and N (2018)
  • Author(s): Y. Fujimoto and S. Saito
  • Organizer: APS March Meeting 2018
  • Int'l Joint Research
• [Presentation] Band Structure Engineering in C-doped Boron-Nitride Atomic-Layer Materials via Interlayer Interaction and Electron Correlation (2018)
  • Author(s): S. Saito, T. Haga and Y. Fujimoto
  • Organizer: APS March Meeting 2018
  • Int'l Joint Research
• [Presentation] First-principles Theoretical Design and Analysis of Graphene for Sensor Applications (2018)
  • Author(s): Y. Fujimoto
  • Organizer: European Advanced Energy Materials Congress
  • Int'l Joint Research / Invited
• [Presentation] Strain, stabilities and electronic properties of hexagonal BN bilayers (2017)
  • Author(s): Y. Fujimoto, S. Saito
  • Organizer: APS March Meeting 2017
  • Place of Presentation: New Orleans, USA
  • Year and Date: 2017-03-12
  • Int'l Joint Research
• [Presentation] Doping and Electronic Properties of Boron-Nitride Nanotubes (2017)
  • Author(s): S. Saito, Y. Fujimoto
  • Organizer: APS March Meeting 2017
  • Place of Presentation: New Orleans, USA
  • Year and Date: 2017-03-12
  • Int'l Joint Research
• [Presentation] Gas Adsorption Effects on Stabilities and Electronic Properties of Graphene Bilayers (2017)
  • Author(s): 藤本義隆、斎藤晋
  • Organizer: 第52回フラーレン・ナノチューブ・グラフェン総合シンポジウム
  • Place of Presentation: 東京大学伊藤国際学術センター
  • Year and Date: 2017-03-01
• [Presentation] First-Principles Theoretical Design and Analysis of Graphene Layers for Sensing Application (2017)
  • Author(s): Y. Fujimoto
  • Organizer: The 6th Conference on Nanomaterials
  • Place of Presentation: Bangkok, Thailand
  • Year and Date: 2017-01-03
  • Int'l Joint Research / Invited
• [Presentation] Strain induced effects of hexagonal boron nitride atomic layers: A first-principles density-functional investigation (2017)
  • Author(s): Y. Fujimoto
  • Organizer: 19th Nano Congress for Next Generation
  • Int'l Joint Research / Invited
• [Presentation] First-principles Theoretical Investigation of Graphene for Sensor Applications (2017)
  • Author(s): Y. Fujimoto
  • Organizer: 8th Annual Congress on Analytical and Bioanalytical Techniques
  • Int'l Joint Research / Invited
• [Presentation] Gas adsorption effects on graphene doped with B and N atoms: a first-principles study (2017)
  • Author(s): Y. Fujimoto and S. Saito
  • Organizer: 10th International Conference on Science and Technology of Advanced Ceramics
  • Int'l Joint Research
• [Presentation] Gas Adsorption Effects on Stabilities and Electronic Properties of Monolayer Graphene for Sensor Applications: A First-Principles Study (2017)
  • Author(s): 藤本義隆、斎藤晋
  • Organizer: 第53回フラーレン・ナノチューブ・グラフェン総合シンポジウム
• [Presentation] ドープされたグラフェンへの環境汚染ガス吸着 (2017)
  • Author(s): 藤本義隆、斎藤晋
  • Organizer: 日本物理学会2017年秋季大会
• [Presentation] Cドープされたh-BN膜とグラフェンからなる複合原子膜の電子物性 (2017)
  • Author(s): 芳賀太史、藤本義隆、斎藤晋
  • Organizer: 日本物理学会2017年秋季大会
• [Presentation] 三層系h-BN膜の安定積層構造と電子状態 (2017)
  • Author(s): 松浦雄斗、藤本義隆、斎藤晋
  • Organizer: 日本物理学会2017年秋季大会
• [Presentation] CドープされたBNナノチューブの電子構造と不純物状態 (2017)
  • Author(s): 斎藤晋、藤本義隆、芳賀太史
  • Organizer: 日本物理学会2017年秋季大会
• [Presentation] Strain, energetics and electronic properties of h-BN atomic layers (2016)
  • Author(s): Y. Fujimoto, S. Saito
  • Organizer: International Symposium on Carbon Nanotube in Commemoration of its Quarter-Century Anniversary
  • Place of Presentation: 東京工業大学蔵前会館
  • Year and Date: 2016-11-15
  • Int'l Joint Research
• [Presentation] First-principles theoretical design and analysis of graphene layers for sensing application (2016)
  • Author(s): Y. Fujimoto
  • Organizer: International Conference and Exhibition on Nanomedicine and Nanotechnology
  • Place of Presentation: Baltimore, USA
  • Year and Date: 2016-10-12
  • Int'l Joint Research / Invited
• [Presentation] 窒化ホウ素二層原子膜の歪み印加効果 (2016)
  • Author(s): 藤本義隆、斎藤晋
  • Organizer: 日本物理学会2016年秋季大会
  • Place of Presentation: 金沢大学角間キャンパス
  • Year and Date: 2016-09-13
• [Presentation] BNナノチューブへの不純物ドーピング (2016)
  • Author(s): 斎藤晋、藤本義隆
  • Organizer: 日本物理学会2016年秋季大会
  • Place of Presentation: 金沢大学角間キャンパス
  • Year and Date: 2016-09-13
• [Presentation] Strain Modulation of Electronic Properties in Hexagonal Boron-Nitride Atomic Layers (2016)
  • Author(s): 藤本義隆、斎藤晋
  • Organizer: 第51回フラーレン・ナノチューブ・グラフェン総合シンポジウム
  • Place of Presentation: 北海道立道民活動センター
  • Year and Date: 2016-09-07
• [Presentation] BNナノチューブへの不純物ドーピング (2016)
  • Author(s): 斎藤晋、藤本義隆
  • Organizer: 第51回フラーレン・ナノチューブ・グラフェン総合シンポジウム
  • Place of Presentation: 北海道立道民活動センター
  • Year and Date: 2016-09-07
• [Presentation] Doping and interlayer interaction in h-BN monolayer and bilayer sheets (2016)
  • Author(s): S. Saito, Y. Fujimoto
  • Organizer: Seventeenth International Conference on the Science and Application of Nanotubes and Low-dimensional Materials
  • Place of Presentation: Vienna, Austria
  • Year and Date: 2016-08-07
  • Int'l Joint Research
• [Presentation] Doping, strain engineering, and interlayer interaction in bilayer hexagonal boron nitride sheets (2016)
  • Author(s): S. Saito, Y. Fujimoto
  • Organizer: APS March Meeting 2016
  • Place of Presentation: Baltimore, USA
  • Year and Date: 2016-03-14
• [Presentation] Physical and chemical properties of atomic layered materials from a first-principles density-functional study (2016)
  • Author(s): Y. Fujimoto
  • Organizer: 2016 Asia-SAME Conference on Materials Science and Engineering
  • Place of Presentation: Changsha, China
  • Year and Date: 2016-03-04
  • Int'l Joint Research / Invited
• [Presentation] A first principles study on physical and chemical properties of carbon nanomaterials (2016)
  • Author(s): Y. Fujimoto
  • Organizer: The 3rd Conference on New Advances in Condensed Matter Physics
  • Place of Presentation: Beijing, China
  • Year and Date: 2016-02-29
  • Int'l Joint Research / Invited
• [Presentation] Stabilities and electronic structures of bilayer graphene doped with B and N atoms: A first-principles study (2015)
  • Author(s): S. Saito, Y. Fujimoto
  • Organizer: The International Chemical Congress of Pacific Basin Societies 2015
  • Place of Presentation: Honolulu, USA
  • Year and Date: 2015-12-15
  • Int'l Joint Research
• [Presentation] Energetics and electronic properties of B and N defects in graphene layered materials (2015)
  • Author(s): Y. Fujimoto
  • Organizer: International Conference on Small Science 2015
  • Place of Presentation: Phuket, Thailand
  • Year and Date: 2015-11-04
  • Int'l Joint Research / Invited
• [Presentation] Formation, stabilities and scanning tunneling microscopy images of impurity defects in atomic layered materials (2015)
  • Author(s): Y. Fujimoto
  • Organizer: 3rd International Multidisciplinary Microscopy and Microanalysis Congress & Exhibition
  • Place of Presentation: Oludeniz, Turkey
  • Year and Date: 2015-10-19
  • Int'l Joint Research / Invited
• [Presentation] BおよびNドープされた2層グラフェンの電子物性 (2015)
  • Author(s): 藤本義隆, 斎藤晋
  • Organizer: 第49回フラーレン・ナノチューブ・グラフェン総合シンポジウム
  • Place of Presentation: 北九州国際会議場、北九州市
  • Year and Date: 2015-09-07
• [Presentation] Energetics and electronic structures of substitutional B and N defects in bilayer graphene (2015)
  • Author(s): Y. Fujimoto, S. Saito
  • Organizer: The Sixteenth International Conference on the Science and Application of Nanotubes
  • Place of Presentation: Nagoya, Japan
  • Year and Date: 2015-06-30
  • Int'l Joint Research
• [Presentation] 不純物ドープされた二層グラフェンの安定性と電子構造 (2015)
  • Author(s): 藤本義隆、斎藤晋
  • Organizer: 日本物理学会第70回年次大会
  • Place of Presentation: 早稲田大学
  • Year and Date: 2015-03-23
• [Presentation] グラフェン、カーボンナノチューブおよび六方晶窒化ホウ素原子膜におけるドーピングと極性 (2015)
  • Author(s): 斎藤晋、藤本義隆、是常隆
  • Organizer: 日本物理学会第70回年次大会
  • Place of Presentation: 早稲田大学
  • Year and Date: 2015-03-22
• [Presentation] Stabilities and electronic properties of B and N defects in bilayer graphene (2015)
  • Author(s): Y. Fujimoto, S. Saito
  • Organizer: APS March Meeting 2015
  • Place of Presentation: San Antonio, USA
  • Year and Date: 2015-03-01
• [Presentation] Doping, adsorption, and polarity of atomic-layer materials: predictive theory from systematic first-principles study (2015)
  • Author(s): S. Saito, Y. Fujimoto, T. Koretsune
  • Organizer: APS March Meeting 2015
  • Place of Presentation: San Antonio, USA
  • Year and Date: 2015-03-01
• [Presentation] ドープされた原子層物質における電子構造と極性 (2015)
  • Author(s): 斎藤晋、是常隆、藤本義隆
  • Organizer: 第48回フラーレン・ナノチューブ・グラフェン総合シンポジウム
  • Place of Presentation: 東京大学伊藤国際学術研究センター
  • Year and Date: 2015-02-22
• [Presentation] Electronic Structures and Stabilities of Two-Dimensional Atomic Layers (2015)
  • Author(s): Y. Fujimoto
  • Organizer: 2nd Conference on New Advances in Condensed Matter Physics
  • Place of Presentation: Shanghai, China
  • Year and Date: 2015-02-01
  • Invited
• [Presentation] グラフェンおよび六方晶窒化ホウ素原子膜からなる系の幾何構造と電子物性 (2014)
  • Author(s): 藤本義隆、是常隆、酒井佑規、斎藤晋
  • Organizer: 物性研究所計算物質科学研究センター第4回シンポジウム・物性研スーパーコンピュータ共同利用報告会
  • Place of Presentation: 東京大学柏キャンパス
  • Year and Date: 2014-11-13
  • Invited
• [Presentation] Stabilities and Electronic Properties of Two-Dimensional Atomistic Layers (2014)
  • Author(s): Y. Fujimoto
  • Organizer: EMN Open Access Week Meeting
  • Place of Presentation: Chengdu, China
  • Year and Date: 2014-09-23
  • Invited
• [Presentation] Electronic Structures of Carbon Flakes in Hexagonal Boron-Nitride Layers (2014)
  • Author(s): 藤本義隆、斎藤晋
  • Organizer: 第47回フラーレン・ナノチューブ・グラフェン総合シンポジウム
  • Place of Presentation: 名古屋大学
  • Year and Date: 2014-09-05
• [Presentation] Effects of Gas Adsorption on Stabilities and Electronic Structures of Carbon Nanomaterials (2014)
  • Author(s): Y. Fujimoto
  • Organizer: Energy Materials Nanotechnology East Meeting
  • Place of Presentation: Beijing, China
  • Year and Date: 2014-05-13
  • Invited
• [Book] New Polymer Nanocomposite for Environmental Remediation (2018)
  • Author(s): Y. Fujimoto
  • Publisher: Elsevier
• [Book] Sol-Gel Based Nanoceramic Materials: Preparation, Properties and Applications (2017)
  • Author(s): Y. Fujimoto
  • Publisher: Springer
• [Book] First-Principles Computational Design of Graphene for Gas Detection in Smart Materials for Waste Water Application (2016)
  • Author(s): Y. Fujimoto
  • Publisher: Wiley-Scrivener Publishers
• [Book] Pyridine-Type Defects in Graphene: Stability, Reactivity and Electronic Property in Advances in Materials Science Research Vol.18, edited by M. C. Wythers (2015)
  • Author(s): Y. Fujimoto
  • Publisher: Nova Science Publishers