Theoretical Design of Nano-Device and Nano-Interface by First Principles Approach

2009 Fiscal Year Final Research Report

• Project/Area Number: 18063003
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: University of Tsukuba
• Principal Investigator: SHIRAISHI Kenji University of Tsukuba, 大学院・数理物質科学研究科, 教授 (20334039)
• Co-Investigator(Kenkyū-buntansha): OSHIYAMA Atsushi 東京大学, 工学系研究科, 教授 (80143361) ; MURAGUCHI Masakazu 東北大学, 学際科学国際高等研究センター, 教育研究補助者 (90386623) ; OKADA Susumu 筑波大学, 大学院・数理物質科学研究科, 准教授 (70302388) ; YAMAUCHI Jun 慶応義塾大学, 理工学部, 講師 (90383984) ; NAKAYAMA Takashi 千葉大学, 理学部, 教授 (70189075) ; BOERO Mauro 筑波大学, 大学院・数理物質科学研究科, 准教授 (40361315) ; NOMURA Shintaro 筑波大学, 大学院・数理物質科学研究科, 准教授 (90271527)
• Co-Investigator(Renkei-kenkyūsha): ENDOH Tetsuo 東北大学, 学際科学国際高等研究センター, 教授 (00271990)
• Project Period (FY): 2006 – 2009
• Keywords: 第一原理計算 / 理論 / ナノ界面 / 新材料

Research Abstract

In this four years project, we have obtained many important results which lead a breakthrough of nano-technologies. The primary results are as follows. (1) Proposal of new physics between different dimensional systems. (2) Guiding principles for MONOS memories with high program/erase endurance, (3) Band structure design of graphene based materials. (4) Clarification of nano-scale capacitances. (5) Theoretical proposal of breakdown of Schottky barrier limits. (6) Anomaly of effective masses in Si nano-structures. (7) Serious effect of atomic vacancies for strained Ge channels.

Research Products

• [Journal Article] (2010)
  • Author(s): Y. Sakurai, J-I Iwata, M. Muraguchi, Y. Shigeta, Y. Takada, S. Nomura, T. Endoh, S. Saito, K. Shiraishi, M. Ikeda, K. Makihara, S. Miyazaki
  • Journal Title: Jpn. J. Appl. Phys. 45 Pages: 014001
  • Peer Reviewed
• [Journal Article] A massively-parallel electronic-structure calculations based on real-space density functional theory (2010)
  • Author(s): J-I, Iwata, D. Takahashi, A. Oshiyama, T. Boku, K. Shiraishi, S. Okada, K. Yabana
  • Journal Title: J. Comp. Phys. 229 Pages: 2339-2363
  • Peer Reviewed
• [Journal Article] Theoretical studies on the charge trap mechanism of MONOS type memories - Relationship between atomistic information and program/erase actions (2009)
  • Author(s): A. Otake, K. Yamaguchi, K. Kobayashi, K. Shiraishi
  • Journal Title: Microelectronic. Eng. 86 Pages: 1849-1851
  • Peer Reviewed
• [Journal Article] Significant Change in Electronic Structures of Heme Upon Reduction by Strong Coulomb Repulsion between Fe d Electrons (2009)
  • Author(s): K. Kamiya, S. Yamamoto, K. Shiraishi, A. Oshiyama
  • Journal Title: J. Phys. Chem. B 113 Pages: 6866-6872
  • Peer Reviewed
• [Journal Article] Transient current behavior through molecular bridge systems; effects of intra-molecule current on quantum relaxation and oscillation (2009)
  • Author(s): Y. Tomita, T. Nakayama, H. Ishii
  • Journal Title: e-J. Surf. Sci. Nanotech. 7 Pages: 606-616
  • Peer Reviewed
• [Journal Article] Stability and Schottky barrier of silicides: First-principles study (2009)
  • Author(s): T. Nakayama, S. Sotome, S. Shinji
  • Journal Title: Microelectronic Eng. 86 Pages: 1718-1721
  • Peer Reviewed
• [Journal Article] Effective Mass Anomalies in Strained Si Thin Films and Crystals (2008)
  • Author(s): J. Yamauchi
  • Journal Title: IEEE ELECTRON DEVICE LETTERS 29 Pages: 186-188
  • Peer Reviewed
• [Journal Article] Quantum cascade multi-electron injection into Si-quantum-dot floating gates embedded in SiO2 matrices (2008)
  • Author(s): Y. Takada, M. Muraguchi, K. Shiraishi
  • Journal Title: Appl. Surf. Sci. 254 Pages: 6199-6202
  • Peer Reviewed
• [Journal Article] Theoretical study of the time-dependent phenomena on a two-dimensional electron gas weakly coupled with a discrete level (2008)
  • Author(s): M. Muraguchi, Y. Takada, S. Nomura, K. Shiraishi
  • Journal Title: Jpn. J. Appl. Phys. 47 Pages: 7807-7811
  • Peer Reviewed
• [Journal Article] Energetics of nanoscale graphene ribbons: Edge geometries and electronic structures (2008)
  • Author(s): S. Okada
  • Journal Title: Phys. Rev. B 77 Pages: 041408(R)
  • Peer Reviewed
• [Journal Article] Energetics of Carbon Peapods; Radial deformation of nanotubes and aggregation of encapsulated C60 (2008)
  • Author(s): S. Okada
  • Journal Title: Phys. Rev. B 77 Pages: 235419
  • Peer Reviewed
• [Journal Article] 金属/絶縁体界面の物理:ショットキーバリアと原子間混晶化 (2007)
  • Author(s): 中山隆史、白石賢二
  • Journal Title: 表面科学 28 Pages: 28-33
  • Peer Reviewed
• [Journal Article] Quantum effects in a double-walled carbon nanotube capacitor (2007)
  • Author(s): K. Uchida, S. Okada, K. Shiraishi, A. Oshiyama
  • Journal Title: PHYSICAL REVIEW B 76(15) Pages: 155436
  • Peer Reviewed
• [Journal Article] Effective-Mass Anormalies of Strained Silicon Thin Films: Surface and Confinement Effects (2007)
  • Author(s): J. Yamauchi, S. Matsuno
  • Journal Title: JAPANEASE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIER COMMUNICATIONS & REVIEW PAPERS 46 Pages: 3273-3276
  • Peer Reviewed
• [Journal Article] Modified Oxygen Vacancy Induced Fermi Level Pinning Model Extendable to P-Metal Pinning (2006)
  • Author(s): Y. Akasaka, G. Nakamura, K. Shiraishi, N. Umezawa, K. Yamabe, O. Ogawa, M. Lee, T. Amiaka, T. Kasuya, H. Watanabe, T. Chikyow, F. Ootsuka, Y. Nara, K. Nakamura
  • Journal Title: Jpn. J. Appl. Phys. 45 Pages: L1289-L1292
  • Peer Reviewed
• [Journal Article] Oxygen-vacancy-induced threshold voltage shifts in Hf-related high-k gate stacks (2006)
  • Author(s): K. Shiraishi, K. Yamada, K. Torii, Y. Akasaka, K. Nakajima, M. Konno, T. Chikyow, H. Kitajima, T. Arikado, Y. Nara
  • Journal Title: Thin Solid Films 508 Pages: 305-310
  • Peer Reviewed
• [Journal Article] Ferromagnetic Spin Ordering on Carbon Nanotubes with Topological Line Defects (2006)
  • Author(s): S. Okada, K. Nakada, K. Kuwabara, K. Daigoku, T. Kawai
  • Journal Title: Phys. Rev. B 74 Pages: 121412
  • Peer Reviewed
• [Journal Article] Nano-scale view of atom intermixing at metal/semiconductor interfaces (2006)
  • Author(s): T. Nakayama, S. Itaya, D. Murayama
  • Journal Title: J. Phys. Conf. Ser. 38 Pages: 216-219
  • Peer Reviewed
• [Journal Article] Thermal annihilation process of stacking-fault tetrahedron defect in Si-film epitaxy (2006)
  • Author(s): R. Kobayashi, T. Nakayama
  • Journal Title: Thin Solid Films 508 Pages: 29-32
  • Peer Reviewed
• [Presentation] Atomistic Studies for MONOS-Type Charge Trap Memories -A Theoretical Guiding Principles for High Program/Erase Endurance- (2009)
  • Author(s): K. Shiraishi, K. Yamaguchi, A. Otake, K. Kobayashi
  • Organizer: The 15th International Workshop on the Physics of Semiconductor Devices
  • Place of Presentation: New Delhi, India
  • Year and Date: 20091215-20091219
• [Presentation] Universal Guiding Principles for Charge-Trap Memories with High Program/Erase Cycle Endurance (2009)
  • Author(s): K. Yamaguchi, A. Otake, K. Kobayashi, K. Shiraishi
  • Organizer: 2009 IEEE Electron Devices Meeting
  • Place of Presentation: Baltimore, USA
  • Year and Date: 20091207-20091209
• [Presentation] Physics for Si nanowire FET and its fabrication (2009)
  • Author(s): K. Shiraishi
  • Organizer: PICE International Symposium on Silicon Nano Devices in 2030: Prospects by World's Leading Scientists
  • Place of Presentation: Tokyo, Japan.
  • Year and Date: 20091013-20091014
• [Presentation] Physics of Nano-Interfaces and Nano-Structures for Future Si Nano-Devices (2009)
  • Author(s): K. Shiraishi
  • Organizer: 216th Meeting of Electrochemical Society
  • Place of Presentation: Vienna, Austria
  • Year and Date: 20091004-20091009
• [Presentation] Physics of Nano-contact between Si Quantum Dots and Inversion Layer (2009)
  • Author(s): S. Nomura, Y. Sakurai, Y. Takada, K. Shiraishi, M. Muraguchi, T. Endoh, M. Ikeda, K. Makihara, S. Miyazaki
  • Organizer: 216th Meeting of Electrochemical Society
  • Place of Presentation: Vienna, Austria
  • Year and Date: 20091004-20091009
• [Presentation] Physics of Nano-Interfaces and Nano-Structures for Future Si Nano-Devices (2009)
  • Author(s): K. Shiraishi
  • Organizer: 10th I10th International Conference on Atomically Cotrolled Surfaces, Interfaces and Nanostructures
  • Place of Presentation: Granada, Spain
  • Year and Date: 20090921-20090915
• [Presentation] Theoretical models for work function control (2009)
  • Author(s): K. Shiraishi
  • Organizer: 16th biannual conference of Insulating Films on Semiconductors
  • Place of Presentation: Cambridge, UK
  • Year and Date: 20090629-20090701
• [Presentation] Guiding Principles toward Future Gate Stacks Given by the Construction of New Physical Concepts (2009)
  • Author(s): K. Shiraishi
  • Organizer: 2009 Symposium on VLSI Technologies
  • Place of Presentation: Kyoto, Japan
  • Year and Date: 20090615-20090617
• [Presentation] Theoretical investigations on metal/high-k interfaces (2008)
  • Author(s): K. Shiraishi. T. Nakayama, S. Miyazaki, A. Ohta, Y. Akasaka, H. Watanabe, Y. Nara, K. Yamada
  • Organizer: 2008 International Conference on Solid-State and Integrated-Circuit Technology
  • Place of Presentation: Beijing, China
  • Year and Date: 20081020-20081023
• [Presentation] Theoretical Investigation of Metal/Dielectric Interfaces -Breakdown of Schottky Barrier Limits- (2008)
  • Author(s): K. Shiraishi, T. Nakayama, T. Nakaoka, A. Ohta, S. Miyazaki
  • Organizer: 214th Meeting of Electrochemical Society
  • Place of Presentation: Pheonix, AZ., USA
  • Year and Date: 20080518-20080523
• [Presentation] Physics of Schottky barrier at Metal/high-k Interfaces (2008)
  • Author(s): T. Nakayama, R. Ayuda, H. Nii, K. Shiraishi
  • Organizer: 2008 MRS Spring Meeting
  • Place of Presentation: San Francisco, USA(invited)
  • Year and Date: 20080324-20080328
• [Presentation] Characteristic Nature of High-k Dielectric Interfaces (2008)
  • Author(s): K. Shiraishi
  • Organizer: IEEE EDS WIMNACT 2008 on NANOELECRONICS
  • Place of Presentation: Sikkim, India
  • Year and Date: 20080306-20080308
• [Presentation] Interface Properties of Hf-Based High-k Gate Dielectrics -O Vacancies and Interface Reaction- (2007)
  • Author(s): K. Shiraishi
  • Organizer: 14th International Workshop on the Physics of Semiconductor Devices
  • Place of Presentation: Mumbai, India
  • Year and Date: 20071216-20071220
• [Presentation] Schottky barrier and stability of metal/high-k interfaces; theoretical view (2007)
  • Author(s): T. Nakayama
  • Organizer: Int. Conf. Solid State Devices and Materials
  • Place of Presentation: Tsukuba, Japan
  • Year and Date: 20070919-20070921
• [Presentation] Theoretical Studies on Fermi Level Pining of Hf-Based High-k Gate Stacks Based on Thermodynamics (2007)
  • Author(s): K. Shiraishi, Y. Akasaka, G. Nakamura, M. Kadoshima, H. Watanabe, K. Ohmori, T. Chikyow, K. Yamabe, Y. Nara, Y. Ohji, K. Yamada
  • Organizer: 212th Meeting of Electrochemical Society
  • Place of Presentation: Washington D.C., USA
  • Year and Date: 20070907-20070912
• [Presentation] How can first principles calculations give large contributions to industries? (2007)
  • Author(s): K. Shiraishi
  • Organizer: ISSP International Workshop/ Symposium on Foundation and Application of Density Functional Theory
  • Place of Presentation: Kashiwa, Japan
  • Year and Date: 20070801-20070803
• [Presentation] Theoretical Studies on Metal/. High-k Gate Stacks (2007)
  • Author(s): K. Shiraishi, Y. Akasaka, G. Nakamura, T. Nakayama, S. Miyazaki, H. Watanabe, A. Ohta, K. Ohmori, T. Chikyow, Y. Nara, K. Yamabe, K. Yamada
  • Organizer: 211th Meeting of Electrochemical Society
  • Place of Presentation: Chicago, USA
  • Year and Date: 20070507-20070510
• [Presentation] Carbon Nanotube and its Hybrid Structures (2007)
  • Author(s): A. Oshiyama
  • Organizer: 2nd Int. Symposium on Nanometer-Scale Quantum Physics (nanoPHYS07)
  • Place of Presentation: Tokyo
  • Year and Date: 20070124-20070126
• [Presentation] Recent Progress in Understanding the Mechanism of Shottoky Barrier Height Formation at Various Interfaces (2007)
  • Author(s): K. Shiraishi, T. Nakayama, S. Okada, S. Miyazaki, H. Watanabe, Y. Akasaka, T. Chikyow, Y. Nara, K. Yamada
  • Organizer: International Symposium on Theories of Organic-Metal Interfaces 2007
  • Place of Presentation: Suita, Osaka, Japan
  • Year and Date: 20070115-20070117
• [Presentation] What Happen at High-k Dielectric Interfaces? (2006)
  • Author(s): K. Shiraishi, T. Nakayama, Y. Akasaka, H. Takeuchi, S. Miyazaki, N. Umezawa, G. Nakamura, A. Ohta, T. Nakaoka, H. Watanabe, K. Yamabe, K. Ohmori, P. Ahmet, T. Chikyow, Y. Nara, H. Iwai, K. Yamada
  • Organizer: 37th IEEE Semiconductor Interface Specialist Conference
  • Place of Presentation: San Diego, CA, USA
  • Year and Date: 20061207-20061209
• [Presentation] Atomic and Electronic Structures of Carbon nanotubes on Si and Metal Surfaces (2006)
  • Author(s): A. Oshiyama
  • Organizer: 9th Asian Workshop on First-Principles Electronic-Structure Calculations
  • Place of Presentation: Seoul, KOREA
  • Year and Date: 20061106-20061108
• [Presentation] Physics of Metal/High-k Interfaces (2006)
  • Author(s): T. Nakayama, K. Shiraishi, S. Miyazaki, Y. Akasaka, K. Torii, P. Ahmet, K. Ohmori, N. Umezawa, H. Watanabe, T. Chikyow, Y. Nara, H. Iwai, K. Yamada
  • Organizer: Fourth International Symposium on High Dielectric Constant Gate Stacks at the 210th Meeting of Electrochemical Society
  • Place of Presentation: Cancun, Mexico
  • Year and Date: 20061029-20061103
• [Presentation] Physics of interfaces between gate electrodes and high-k dielectrics (2006)
  • Author(s): K. Shiraishi, H. Takeuchi, Y. Akasaka, T. Nakayama, S. Miyazaki, T. Nakaoka, A. Ohta, H. Watanabe, N. Umezawa, K. Ohmori, P. Ahmet, K. Toii, T. Chikyow, Y. Nara, T-J. King Liu, H. Iwai, K. Yamada
  • Organizer: 8th International Conference on Solid-State and Integrated-Circuit Technology
  • Place of Presentation: Shanghai, China
  • Year and Date: 20061023-20061026
• [Presentation] Theory of Fermi Level Pinning of High-k Dielectrics (2006)
  • Author(s): K. Shiraishi, H. Takeuchi, Y. Akasaka, H. Watanabe, N. Umezawa, T. Chikyow, Y. Nara, T. -J. King Liu, K. Yamada
  • Organizer: 2006 International Conference on Simulation of Semiconductor Process and Devices
  • Place of Presentation: Monterey, CA, USA
  • Year and Date: 20060906-20060908