計算科学による原子層物質の新物性デザインとデバイス設計指針の提示

• Project Area: Science of Atomic Layer Systems
• Project/Area Number: 16H00898
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: University of Tsukuba
• Principal Investigator: 岡田 晋 筑波大学, 数理物質系, 教授 (70302388)
• Project Period (FY): 2016-04-01 – 2018-03-31
• Project Status: Completed (Fiscal Year 2017)
• Budget Amount: ¥7,280,000 (Direct Cost: ¥5,600,000、Indirect Cost: ¥1,680,000); Fiscal Year 2017: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000); Fiscal Year 2016: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
• Keywords: 原子層物質 / グラフェン / 六方晶窒化硼素 / 電子状態 / エネルギー論 / 電界効果 / ナノ物質 / ナノ複合構造 / 電気分極 / ナノ材料 / ナノチューブ・フラーレン / 表面・界面物性

Outline of Annual Research Achievements

本研究では、量子論に立脚した計算物質科学の手法を用いて、各種原子層物質ならびに原子層物質と異種物質とからなる複合系の基礎 物性の解明を行い、そこで得られた知見を基盤として、各種産業応用に資する原子層物質とデバイス構造の探索をおこなった。まず、構造的な不完全性を有するグラフェンや異種物質との複合構造を形成したグラフェンFETの電界蓄積現象の解明を行った。その結果、欠陥や異種物質の種類や電極に対する配置が電界によるグラフェンへの電界蓄積に強く影響を及ぼすことを示し、グラフェンFETのデバイス構造の提示を行った。h－BNリボン端に生じる極性が、リボンに沿った一軸性の伸縮歪みに依存し変調し、最大で極性の反転が起こることを明らかにした。同時に、端の水素原子の脱着によっても同様のリボン端における極性反転現象が発現することを明らかにした。この結果は、h-BNからなるナノ構造体が、歪みや原子吸着によりその電気的特性を変化させ、各種ナノデバイスの電界効果現象制御を促す材料となることを示したものである。グラフェンの端についても、強電界印加下における電界誘起電子放出現象の基礎的知見を得た。すなわち、グラフェン端からの電界電子放出は、端の形状や終端官能基種に強く依存することを示し、グラフェンを用いた高効率電界電子放出源の端構造の提示を行った。層間方向のファンデルワールスヘテロ構造として、グラフェンとC60分子膜からなるヘテロ系の構造と電子物性の解明を行った。その結果、C60とグラフェンの相互作用と再安定距離が歪みに強く依存すること、5%の伸縮歪み下において、グラフェンからC60への電荷移動が生じることを明らかにした。新しい２次元物質系として、立体構造を有する炭化水素原子と平面炭化水素分子を組み合わせた２次元共有結合ネットワークの理論設計を行い、特異な電子物性の発現が期待できることを示した。

Research Progress Status

29年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

29年度が最終年度であるため、記入しない。

Research Products

• [Journal Article] `Fermi level pinning for the carrier accumulation in bilayer graphene with atomic defects by an external electric field (2017)
  • Author(s): Ken Kishimoto and Susumu Okada
  • Journal Title: Applied Physics Letters Volume: 110 Issue: 1 Pages: 011601-011601
  • DOI: 10.1063/1.4973426
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Effect of a charged impurity on carrier accumulation into graphene by an external electric field (2017)
  • Author(s): Manaho Matsubara, Susumu Okada
  • Journal Title: Applied Physic Express Volume: 10 Issue: 2 Pages: 025101-025101
  • DOI: 10.7567/apex.10.025101
  • Peer Reviewed
• [Journal Article] Suppression of conductivity deterioration of copper thin films by coating with atomic-layer materials (2017)
  • Author(s): Nguyen Thanh Cuong, Susumu Okada
  • Journal Title: Applied Physics Letters Volume: 110 Issue: 13 Pages: 131601-131601
  • DOI: 10.1063/1.4979038
  • NAID: 120007129208
  • Peer Reviewed
• [Journal Article] Polarity control of h-BN nanoribbon edges by strain and edge termination (2017)
  • Author(s): A. Yamanaka and S. Okada
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 19 Issue: 13 Pages: 9113-9117
  • DOI: 10.1039/c6cp08818j
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Electronic properties of electron-doped [6,6]-phenyl-C61-butyric acid methyl ester and silylmethylfullerene (2017)
  • Author(s): Sho Furutani, Susumu Okada
  • Journal Title: Chemical Physics Letters Volume: 678 Pages: 5-8
  • DOI: 10.1016/j.cplett.2017.04.032
  • NAID: 120007133748
  • Peer Reviewed
• [Journal Article] Electrostatic potential barrier for electron emission at graphene edges induced by the nearly free electron states (2017)
  • Author(s): Yanlin Gao, Susumu Okada
  • Journal Title: Applied Physics Express Volume: 10 Issue: 5 Pages: 055104-055104
  • DOI: 10.7567/apex.10.055104
  • NAID: 210000135850
  • Peer Reviewed
• [Journal Article] Energetics and electronic structures of thin films and heterostructures of a hexagonal GaN sheet (2017)
  • Author(s): Yanlin Gao, Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 56 Issue: 6 Pages: 065201-065201
  • DOI: 10.7567/jjap.56.065201
  • NAID: 210000147837
  • Peer Reviewed
• [Journal Article] Electronic structure of bilayer graphene with defects under an external electric field (2017)
  • Author(s): Ken Kishimoto, Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 56 Issue: 6S1 Pages: 06GE01-06GE01
  • DOI: 10.7567/jjap.56.06ge01
  • NAID: 210000147864
  • Peer Reviewed
• [Journal Article] Porous hydrocarbon networks of pyramidal molecules (2017)
  • Author(s): Jun-ya Sorimachi, Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 56 Issue: 6S1 Pages: 06GE03-06GE03
  • DOI: 10.7567/jjap.56.06ge03
  • NAID: 210000147866
  • Peer Reviewed
• [Journal Article] Electronic Structure of CNT Thin Films with Nanoscale Interfaces under an Electric Field (2017)
  • Author(s): Taketo Kochi, Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 56 Issue: 6S1 Pages: 06GE02-06GE02
  • DOI: 10.7567/jjap.56.06ge02
  • Peer Reviewed
• [Journal Article] Asymmetric carrier accumulation in double-walled carbon nanotube by an external electric field (2017)
  • Author(s): Taketo Kochi, Susumu Okada
  • Journal Title: Applied Physics Express Volume: 10 Issue: 7 Pages: 075101-075101
  • DOI: 10.7567/apex.10.075101
  • NAID: 210000135919
  • Peer Reviewed
• [Journal Article] Carrier injection in nonbonding states of N-doped graphene by an external electric field (2017)
  • Author(s): Manaho Matsubara, Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 56 Issue: 7 Pages: 075101-075101
  • DOI: 10.7567/jjap.56.075101
  • Peer Reviewed
• [Journal Article] Electronic structure and polarity of edge functionalized graphene nanoribbons (2017)
  • Author(s): Remi Taira, Ayaka Yamanaka, Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 56 Issue: 8 Pages: 085103-085103
  • DOI: 10.7567/jjap.56.085103
  • Peer Reviewed
• [Journal Article] Electron filling control of Kagome flat band in 2D hydrocarbon networks of sp2 and sp3 C atoms (2017)
  • Author(s): Jun-ya Sorimachi, Susumu Okada
  • Journal Title: Physical Review B Volume: 96 Issue: 2 Pages: 024103-024103
  • DOI: 10.1103/physrevb.96.024103
  • Peer Reviewed
• [Journal Article] Strain-induced charge transfer and polarity control of a van der Waals heterosheet comprising C60 and graphene (2017)
  • Author(s): Yamato A. Saucier, Susumu Okada, Mina Maruyama
  • Journal Title: Applied Physics Express Volume: 10 Issue: 9 Pages: 095101-095101
  • DOI: 10.7567/apex.10.095101
  • Peer Reviewed
• [Journal Article] Mechanical properties of nano-rotors: Energetics of triptycene derivatives (2017)
  • Author(s): Miki Akiba, Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 56 Issue: 10 Pages: 105201-105201
  • DOI: 10.7567/jjap.56.105201
  • Peer Reviewed
• [Journal Article] Energetics and electronic structures of inclusion compounds of large fullerenes and cycloparaphenylenes (2017)
  • Author(s): Yuya Nagasawa, Susumu Okada
  • Journal Title: Journal of the Physical Society of Japan Volume: 86 Issue: 10 Pages: 104702-104702
  • DOI: 10.7566/jpsj.86.104702
  • NAID: 120007128627
  • Peer Reviewed
• [Journal Article] Interplay between Kagome Flat band and Dirac cone in porous graphitic networks (2017)
  • Author(s): Mina Maruyama, Susumu Okada
  • Journal Title: Carbon Volume: 125 Pages: 530-535
  • DOI: 10.1016/j.carbon.2017.08.040
  • Peer Reviewed
• [Journal Article] Geometric structures of Al nanoparticle adsorbed on graphene under the external electric field (2017)
  • Author(s): Manaho Matsubara, Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 56 Issue: 12 Pages: 125101-125101
  • DOI: 10.7567/jjap.56.125101
  • NAID: 120007128761
  • Peer Reviewed
• [Journal Article] Influence of the Defects on the Electronic Structures of Bilayer Graphene (2016)
  • Author(s): Ken Kishimoto and Susumu Okada
  • Journal Title: Surface Science Volume: 644 Pages: 18-23
  • DOI: 10.1016/j.susc.2015.08.036
  • NAID: 120007129844
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] `Energetics and electronic structures of graphene nanoribbons under a lateral electric field (2016)
  • Author(s): Ayaka Yamanaka and Susumu Okada
  • Journal Title: Carbon Volume: 96 Pages: 351-361
  • DOI: 10.1016/j.carbon.2015.09.054
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Magnetic Properties of Graphene Quantum Dots Embedded in h-BN Sheet (2016)
  • Author(s): Mina Maruyama and Susumu Okada
  • Journal Title: The Journal of Physical Chemistry C Volume: 120 Issue: 2 Pages: 1293-1302
  • DOI: 10.1021/acs.jpcc.5b09882
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Influence of electric field on electronic states of graphene nanoribbons under a FET structure (2016)
  • Author(s): Ayaka Yamanaka and Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 55 Issue: 3 Pages: 035101-035101
  • DOI: 10.7567/jjap.55.035101
  • NAID: 120007129636
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Influence of fullerene cages on energetics of dipole moment of encapsulated water molecule (2016)
  • Author(s): Jun-ya Sorimachi and Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 55 Issue: 4S Pages: 04EP02-04EP02
  • DOI: 10.7567/jjap.55.04ep02
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Anomalous electrostatic potential properties in CNT thin films under a weak external electric field (2016)
  • Author(s): U Ishiyama, Nguyen Thanh Cuong, and Susumu Okada
  • Journal Title: Applied Physics Express Volume: 9 Issue: 4 Pages: 045101-045101
  • DOI: 10.7567/apex.9.045101
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Geometric and electronic structures of corannulene polymers: Ultra narrow graphene ribbons with corrugation and topological defects (2016)
  • Author(s): Kohei Narita and Susumu Okada
  • Journal Title: Chemical Physics Letters Volume: 650 Pages: 76-81
  • DOI: 10.1016/j.cplett.2016.02.075
  • NAID: 120007135460
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Effect of structural deformation on carrier accumulation in semiconducting carbon nanotubes under an external electric field (2016)
  • Author(s): Akiko Hasegawa and Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 55 Issue: 4 Pages: 045101-045101
  • DOI: 10.7567/jjap.55.045101
  • NAID: 120007135559
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] `Energetics and electronic structure of tubular Si nanoscale vacancies filled by carbon nanotubes (2016)
  • Author(s): Taketo Kochi and Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 55 Issue: 5 Pages: 055101-055101
  • DOI: 10.7567/jjap.55.055101
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Geometric and electronic structures of one-dimenisonally polymerized coronene molecules (2016)
  • Author(s): Kohei Narita and Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 55 Issue: 6S1 Pages: 06GF02-06GF02
  • DOI: 10.7567/jjap.55.06gf02
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Electron-state tuning of bilayer graphene by defects (2016)
  • Author(s): Ken Kishimoto and Susumu Okada
  • Journal Title: Japanese Journal of Applied Physics Volume: 55 Issue: 6S1 Pages: 06GF06-06GF06
  • DOI: 10.7567/jjap.55.06gf06
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Electrostatic properties of fullerenes under an external electric field: First-principles calculations of energetics for all IPR isomers from C60 to C78 (2016)
  • Author(s): Jun-ya Sorimachi and Susumu Okada
  • Journal Title: Chemical Physics Letters Volume: 659 Pages: 1-5
  • DOI: 10.1016/j.cplett.2016.06.022
  • NAID: 120007135501
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Effect of an intersection of carbon nanotubes on the carrier accumulation under an external electric field (2016)
  • Author(s): Taketo Kochi and Susumu Okada
  • Journal Title: Applied Physics Express Volume: 9 Issue: 8 Pages: 085103-085103
  • DOI: 10.7567/apex.9.085103
  • NAID: 120007129368
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Energetics and electronic structure of h-BN nanoribbons (2016)
  • Author(s): Ayaka Yamanaka and Susumu Okada
  • Journal Title: Scientific Reports Volume: 6 Issue: 1 Pages: 30653-30653
  • DOI: 10.1038/srep30653
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Polar properties of a hexagonally bonded GaN sheet under biaxial compression (2016)
  • Author(s): Yanlin Gao, Tomoe Yayama, and Susumu Okada
  • Journal Title: Applied Physics Express Volume: 9 Issue: 9 Pages: 095201-095201
  • DOI: 10.7567/apex.9.095201
  • NAID: 120007129361
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Coexsistence of Dirac cones and Kagome flat bands in two-dimensional network of hydrocarbon molecules (2016)
  • Author(s): Mina Maruyama, Nguyen Thanh Cuong, and Susumu Okada
  • Journal Title: Carbon Volume: 109 Pages: 755-763
  • DOI: 10.1016/j.carbon.2016.08.090
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Electronic structure modulation of graphene edges by chemical functionalization (2016)
  • Author(s): Remi Taira, Ayaka Yamanaka, and Susumu Okada
  • Journal Title: Applied Physics Express Volume: 9 Issue: 11 Pages: 115102-115102
  • DOI: 10.7567/apex.9.115102
  • NAID: 120007129279
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] `Electronic properties of pentaorgano [60]fullerenes under an external electric field (2016)
  • Author(s): Sho Furutani and Susumu Okada
  • Journal Title: Applied Physics Express Volume: 9 Issue: 11 Pages: 115103-115103
  • DOI: 10.7567/apex.9.115103
  • NAID: 120007129265
  • Peer Reviewed / Acknowledgement Compliant
• [Presentation] Electronic Properties of Nanoscale Materials under a Finite Electric Field (2016)
  • Author(s): Susumu Okada
  • Organizer: The 19th Asian workshop on First-Principles Electronic Structure Calculations
  • Place of Presentation: National Chiao Tung University (新竹, 台湾)
  • Year and Date: 2016-10-31
  • Int'l Joint Research / Invited
• [Presentation] Coexistence of Dirac Cone and Kagome Band in Two-Dimensional Network of Hydrocarbon Molecules (2016)
  • Author(s): Mina Maruyama and Susumu Okada
  • Organizer: Seventeenth International Conference on the Science and Application of Nanotubes and Low-Dimensional Materials - NT16
  • Place of Presentation: University of Vienna (ウィーン, オーストリア)
  • Year and Date: 2016-08-07
  • Int'l Joint Research
• [Presentation] Tuning of polarization of h-BN nanoribbons by the edge hydrogenation (2016)
  • Author(s): Ayaka Yamanaka ans Susumu Okada
  • Organizer: Seventeenth International Conference on the Science and Application of Nanotubes and Low-Dimensional Materials - NT16
  • Place of Presentation: University of Vienna (ウィーン, オーストリア)
  • Year and Date: 2016-08-07
  • Int'l Joint Research
• [Presentation] Energetics and electronic structures of GaN thin films (2016)
  • Author(s): Yanlin Gao and Susumu Okada
  • Organizer: Seventeenth International Conference on the Science and Application of Nanotubes and Low-Dimensional Materials - NT16
  • Place of Presentation: University of Vienna (ウィーン, オーストリア)
  • Year and Date: 2016-08-07
  • Int'l Joint Research