Development of simulation method on thermoelectric properties and survey of novel thermoelectric materials based on first-principles electronic-state calculation

• Project/Area Number: 26420665
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical properties of metals/Metal-base materials
• Research Institution: Kyoto University
• Principal Investigator: Nakamura Koichi 京都大学, 日本－エジプト連携教育研究ユニット, 特定准教授 (20314239)
• Research Collaborator: ABDEL-MONEIM Ahmed ; EL-ASFOURY Mohamed
• Project Period (FY): 2014-04-01 – 2017-03-31
• Project Status: Completed (Fiscal Year 2016)
• Budget Amount: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000); 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: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
• Keywords: 熱電特性 / 第一原理計算 / シミュレーション / ナノワイヤ / ナノシート

Outline of Final Research Achievements

The following topics have been performed to give a guideline for the development of novel high-performance thermoelectric transducers: derivation of ab initio simulation procedure for the Seebeck coefficient on the basis of first-principles calculation; electronic-state calculation and simulation on thermoelectric properties in bismuth-antimony alloys; design and optimization of novel nano-structured thermoelectric device.
The simulation procedure gives the Seebeck coefficient in semiconducting materials qualitatively and quantitatively. The performance improvement in the Seebeck coefficient and power factor by dimensional reduction to nanowires can be simulated. New thermoelectric materials based on bismuth-antimony alloy have also been fabricated in conjunction with the simulation.

Research Products

• [Int'l Joint Research] エジプト日本科学技術大学(エジプト)
• [Int'l Joint Research] エジプト日本科学技術大学(エジプト)
• [Journal Article] First-Principles Simulation on Thermoelectric Properties in Low-Dimensional Materials (2017)
  • Author(s): Koichi Nakamura
  • Journal Title: Solid State Phenomena Volume: 258 Pages: 77-80
  • DOI: 10.4028/www.scientific.net/ssp.258.77
  • Peer Reviewed
• [Journal Article] Effect of Cupper Addition on Mechanical Properties of Nanostructured Pb1-xCuxTe Thermoelectric Alloy Systems by Nanoindentation (2017)
  • Author(s): Mohamed Abd El-Naser Mansour, Ahmed Abdel-Moneim, and Koichi Nakamura
  • Journal Title: Key Engineering Materials Volume: 735 Pages: 205-209
  • DOI: 10.4028/www.scientific.net/kem.735.205
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] First-Principles Simulation on Thermoelectric Properties in Bi-Sb System (2017)
  • Author(s): Mohamed S. El-Asfoury, Koichi Nakamura, and Ahmed Abdel-Moneim
  • Journal Title: IOP Conference Series: Materials Science and Engineering Volume: 印刷中
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] First-Principles Simulation on Seebeck Coefficient in Silicon Nanowires (2017)
  • Author(s): Koichi Nakamura
  • Journal Title: Japanese Journal of Applied Physics Volume: 56
  • NAID: 210000147904
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] First-Principles Analysis on Seebeck Coefficient in Zinc Oxide Nanowires for Thermoelectric Devices (2016)
  • Author(s): Koichi Nakamura
  • Journal Title: IOP Conference Series: Materials Science and Engineering Volume: 108 Pages: 012040-012040
  • DOI: 10.1088/1757-899x/108/1/012040
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Thermoelectric Power Factor Performance of Bi85Sb15/Graphene Composite (2016)
  • Author(s): Mohamed S. El-Asfoury, Mohamed N. A. Nasr, Koichi Nakamura, and Ahmed Abdel-Moneim
  • Journal Title: Japanese Journal of Applied Physics Volume: 55 Issue: 4 Pages: 045802-045802
  • DOI: 10.7567/jjap.55.045802
  • NAID: 210000146250
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] First-Principles Simulation on Seebeck Coefficient in Silicon and Silicon Carbide Nanosheets (2016)
  • Author(s): Koichi Nakamura
  • Journal Title: Japanese Journal of Applied Physics Volume: 55 Issue: 6S1 Pages: 06GJ07-06GJ07
  • DOI: 10.7567/jjap.55.06gj07
  • NAID: 210000146649
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Electronic State and Pirzoresistivity Analysis of Zinc Oxide Nanowires for Force Sensing Devices (2015)
  • Author(s): Koichi Nakamura
  • Journal Title: Key Engineering Materials Volume: 644 Pages: 16-21
  • DOI: 10.4028/www.scientific.net/kem.644.16
  • Peer Reviewed
• [Journal Article] First-Principles Simulation on Wire Diameter Dependence of Piezoresistivity in Zinc Oxide Nanowires (2015)
  • Author(s): Koichi Nakamura
  • Journal Title: Japanese Journal of Applied Physics Volume: 54 Issue: 6S1 Pages: 06FJ11-06FJ11
  • DOI: 10.7567/jjap.54.06fj11
  • NAID: 210000145270
  • Peer Reviewed / Acknowledgement Compliant
• [Presentation] 電子状態計算による低次元半導体のフォノン伝搬解析 (2017)
  • Author(s): 中村康一
  • Organizer: 第20回理論化学討論会
  • Place of Presentation: 京都大学（京都市）
  • Year and Date: 2017-05-16
• [Presentation] シリコンナノワイヤ熱電変換の第一原理解析とデバイス設計 (2017)
  • Author(s): 中村康一
  • Organizer: 平成29年電気学会全国大会
  • Place of Presentation: 富山大学（富山市）
  • Year and Date: 2017-03-16
• [Presentation] Effect of Cupper Addition on Mechanical Properties of Nanostructured Pb1-xCuxTe Thermoelectric Alloy Systems by Nanoindentation (2017)
  • Author(s): Mohamed Abd El-Naser Mansour, Ahmed Abdel-Moneim, and Koichi Nakamura
  • Organizer: 7th International Conference on Advanced Materials Research
  • Place of Presentation: Hong Kong
  • Year and Date: 2017-01-21
  • Int'l Joint Research
• [Presentation] Design of Highly Efficient Thermoelectric Nanowires Based on First-Principles Electronic Structure (2016)
  • Author(s): Koichi Nakamura
  • Organizer: 29th International Microprocesses and Nanotechnology Conference
  • Place of Presentation: Kyoto, Japan
  • Year and Date: 2016-11-10
  • Int'l Joint Research
• [Presentation] First-Principles Simulation on Thermoelectric Properties in Bi-Sb System (2016)
  • Author(s): Mohamed S. El-Asfoury, Koichi Nakamura, and Ahmed Abdel-Moneim
  • Organizer: 6th International Conference on Materials and Application for Sensors and Transducers
  • Place of Presentation: Athens, Greece
  • Year and Date: 2016-09-29
  • Int'l Joint Research
• [Presentation] 熱電変換特性の向上に寄与するナノワイヤ材料設計 (2016)
  • Author(s): 中村康一
  • Organizer: 第10回分子科学討論会
  • Place of Presentation: 神戸ファッションマート（神戸市）
  • Year and Date: 2016-09-13
• [Presentation] First-Principles Simulation on Thermoelectric Properties in Low-Dimensional Materials (2016)
  • Author(s): Koichi Nakamura
  • Organizer: 8th International Conference on Materials Structure and Micromechanics of Fracture / 3rd International Symposium on Atomistic Modeling for Mechanics and Multiphysics of Materials
  • Place of Presentation: Brno, Czech Republic
  • Year and Date: 2016-06-29
  • Int'l Joint Research
• [Presentation] 半導体材料の熱電変換特性予測におけるキャリア速度の考察 (2016)
  • Author(s): 中村康一
  • Organizer: 第19回理論化学討論会
  • Place of Presentation: 早稲田大学
  • Year and Date: 2016-05-23
• [Presentation] 極薄半導体ナノシートにおけるゼーベック係数膜厚依存性の第一原理解析 (2016)
  • Author(s): 中村康一
  • Organizer: 平成28年電気学会全国大会
  • Place of Presentation: 東北大学
  • Year and Date: 2016-03-18
• [Presentation] First-Principles Simulation on Sensing Properties of Silicon Carbide and Zinc Oxide Nanowires (2015)
  • Author(s): Koichi Nakamura
  • Organizer: International Chemical Congress of Pacific Basin Societies 2015
  • Place of Presentation: Honolulu, USA
  • Year and Date: 2015-12-18
  • Int'l Joint Research
• [Presentation] First-Principles Simulation on Seebeck Coefficient in Semiconducting Nanomaterials (2015)
  • Author(s): Koichi Nakamura
  • Organizer: 28th International Microprocesses and Nanotechnology Conference
  • Place of Presentation: Toyama, Japan
  • Year and Date: 2015-11-13
  • Int'l Joint Research
• [Presentation] First-Principles Analysis on Seebeck Coefficient in Zinc Oxide Nanowires for Thermoelectric Devices (2015)
  • Author(s): Koichi Nakamura
  • Organizer: 5th International Conference on Materials and Applications for Sensors and Transducers
  • Place of Presentation: Mikonos, Greece
  • Year and Date: 2015-09-30
  • Int'l Joint Research
• [Presentation] First-Principles Approach to Thermoelectric Properties in Low-Dimensional Materials (2015)
  • Author(s): Koichi Nakamura
  • Organizer: MicRO Alliance Meeting 2015
  • Place of Presentation: Freiburg, Germany
  • Year and Date: 2015-09-25
  • Int'l Joint Research
• [Presentation] 半導体ナノ材料のゼーベック係数における緩和時間の影響 (2015)
  • Author(s): 中村康一
  • Organizer: 第9回分子科学討論会
  • Place of Presentation: 東京工業大学
  • Year and Date: 2015-09-18
• [Presentation] 半導体熱電特性へのab initioアプローチ (2015)
  • Author(s): 中村康一
  • Organizer: 第21回分子動力学シンポジウム・第9回マイクロマテリアルシンポジウム
  • Place of Presentation: 富山大学
  • Year and Date: 2015-05-27
• [Presentation] 第一原理計算に基づく半導体のゼーベック係数シミュレーション (2015)
  • Author(s): 中村康一
  • Organizer: 第62回応用物理学会春季学術講演会
  • Place of Presentation: 東海大学
  • Year and Date: 2015-03-12
• [Presentation] First-Principles Simulation on Diameter Dependence of Piezoproperties in Zinc Oxide Nanowires (2014)
  • Author(s): Koichi Nakamura
  • Organizer: 27th International Microprocesses and Nanotechnology Conference
  • Place of Presentation: Fukuoka, Japan
  • Year and Date: 2014-11-06
• [Presentation] Electronic State and Pirzoresistivity Analysis of Zinc Oxide Nanowires for Force Sensing Devices (2014)
  • Author(s): Koichi Nakamura
  • Organizer: 4th International Conference on Materials and Applications for Sensors and Transducers
  • Place of Presentation: Bilbao, Spain
  • Year and Date: 2014-06-11
• [Remarks] 中村康一ウェブページ
  • URL: http://www.ejust.cpier.kyoto-u.ac.jp/koichi_nakamura