First-principle device simulation

• Project/Area Number: 15H06889
• Research Category: Grant-in-Aid for Research Activity Start-up
• Allocation Type: Single-year Grants
• Research Field: Computational science
• Research Institution: National Institute of Advanced Industrial Science and Technology
• Principal Investigator: Buerkle Marius 国立研究開発法人産業技術総合研究所, 材料・化学領域 機能材料コンピュテーショナルデ ザイン研究センター, 研究員 (00756661)
• Project Period (FY): 2015-08-28 – 2017-03-31
• Project Status: Completed (Fiscal Year 2016)
• Budget Amount: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000); Fiscal Year 2016: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000); Fiscal Year 2015: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
• Keywords: Device simulations / DFT / Green's functions / Quantum transport / Device Simulations / ま行 / thermoelectrics / dft / negf

Outline of Final Research Achievements

Nonequilibrium green’s function (NEGF) were combined with order-N first principles calculations to study the electronic and phononic at an atomistic level using large scale simulations. We studied conducting polymers, metallic devices, and hybrid systems. We aim to study materials with channels materials in the micron regime and nano-structured systems. The method has been optimised for high performance computing (HPC).

Research Products

• [Journal Article] Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level (2017)
  • Author(s): Marius Buerkle; Yoshihiro Asai
  • Journal Title: Scientific Reports Volume: 7 Issue: 1 Pages: 41898-41898
  • DOI: 10.1038/srep41898
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] The Orbital Selection Rule for Molecular Conductance as Manifested in Tetraphenyl-Based Molecular Junctions (2017)
  • Author(s): Marius Buerkle; Limin Xiang; Guangfeng Li; Ali Rostamian; Thomas Hines; Shaoyin Guo; Gang Zhou; Nongjian Tao; Yoshihiro Asai
  • Journal Title: J. Am. Chem. Soc. Volume: 139 Issue: 8 Pages: 2989-2993
  • DOI: 10.1021/jacs.6b10837
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] First-principles calculation of the thermoelectric figure of merit for [2,2]paracyclophane-based single-molecule junctions (2015)
  • Author(s): Marius Buerkle, Thomas J. Hellmuth, Fabian Pauly, and Yoshihiro Asai
  • Journal Title: Physical Review B Volume: 91 Issue: 16 Pages: 165419-165419
  • DOI: 10.1103/physrevb.91.165419
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Thermoelectricity at the Molecular Scale: Large Seebeck Effect in Endohedral Metallofullerenes (2015)
  • Author(s): See Kei Lee, Marius Buerkle, Ryo Yamada, Yoshihiro Asai, and Hirokazu Tada
  • Journal Title: Nanoscale Volume: 7 Issue: 48 Pages: 20496-20502
  • DOI: 10.1039/c5nr05394c
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Presentation] Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level (2017)
  • Author(s): Marius Buerkle
  • Organizer: DPG 2017
  • Place of Presentation: Dresden, Germany
  • Year and Date: 2017-04-19
  • Int'l Joint Research
• [Presentation] First-principles calculation of the thermoelectric figure of merit for [2,2]paracyclophane-based single-molecule junctions (2016)
  • Author(s): M. Buerkle
  • Organizer: DPG 2016
  • Place of Presentation: Regensburg (Germany)
  • Year and Date: 2016-01-06
  • Int'l Joint Research