Determination of dopant levels and the design of materials functions using first-principles calculations

• Project/Area Number: 21760517
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Physical properties of metals
• Research Institution: Kyoto University
• Principal Investigator: OBA Fumiyasu Kyoto University, 工学研究科, 准教授 (90378795)
• Project Period (FY): 2009 – 2010
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000); Fiscal Year 2010: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000); Fiscal Year 2009: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
• Keywords: ドーパント / 点欠陥 / 半導体 / 第一原理計算 / 電子状態 / 酸化物 / 窒化物

Research Abstract

Dopant levels play crucial roles in the control and design of materials functions. In the present study, a computational approach has been developed to quantitatively evaluate the electronic levels of dopants and native defects in semiconductors and insulators. Electrical and optical properties relevant to dopants and native defects have been predicted in various functional oxides and compound semiconductors.

Research Products

• [Journal Article] Native defects in oxide semiconductors : A density functional approach (2010)
  • Author(s): F.Oba, M.Choi, A.Togo, A.Seko, I.Tanaka
  • Journal Title: J.Phys. : Condens. Matter 22
  • Peer Reviewed
• [Journal Article] Doping of hexagonal boron nitride via intercalation: A theoretical prediction (2010)
  • Author(s): F.Oba, A.Togo, I.Tanaka, K.Watanabe, T.Taniguchi
  • Journal Title: Phys. Rev.B 81
  • NAID: 120002462971
  • Peer Reviewed
• [Journal Article] Native defects in oxide semiconductors : A density functional approach (2010)
  • Author(s): F.Oba, M.Choi, A.Togo, A.Seko, I.Tanaka
  • Journal Title: J.Phys.: Condens.Matter Volume: 22
  • Peer Reviewed
• [Journal Article] Doping of hexagonal boron nitride via intercalation : A theoretical prediction (2010)
  • Author(s): F.Oba, A.Togo, I.Tanaka, K.Watanabe, T.Taniguchi
  • Journal Title: Phys.Rev.B 81
  • NAID: 120002462971
  • Peer Reviewed
• [Journal Article] Role of Ti antisite-like defects in SrTiO3 (2009)
  • Author(s): M.Choi, F.Oba, I.Tanaka
  • Journal Title: Phys. Rev. Lett. 103
  • Peer Reviewed
• [Journal Article] Role of Ti antisite-like defects in SrTiO3 (2009)
  • Author(s): M.Choi, F.Oba, I.Tanaka
  • Journal Title: Phys.Rev.Lett. 103
  • Peer Reviewed
• [Journal Article] Point defects in ZnO: An approach from first principles
  • Author(s): F.Oba, M.Choi, A.Togo, I.Tanaka
  • Journal Title: Sci. Tech. Adv. Mater. (in press)
  • Peer Reviewed
• [Journal Article] Electronic and structural properties of the oxygen vacancy in BaTiO3
  • Author(s): M.Choi, F.Oba, I.Tanaka
  • Journal Title: Appl. Phys. Lett. (in press)
  • Peer Reviewed
• [Journal Article] Hybrid density functional study of oxygen vacancies in KTaO3 and NaTaO3
  • Author(s): M.Choi, F.Oba, I.Tanaka
  • Journal Title: Phys. Rev.B (in press)
  • Peer Reviewed
• [Journal Article] Point defects in ZnO : An approach from first principles
  • Author(s): F.Oba, M.Choi, A.Togo, I.Tanaka
  • Journal Title: Sci.Tech.Adv.Mater. Volume: (印刷中)
  • Peer Reviewed
• [Journal Article] Electronic and structural properties of the oxygen vacancy in BaTiO_3
  • Author(s): M.Choi, F.Oba, I.Tanaka
  • Journal Title: Appl.Phys.Lett. Volume: (印刷中)
  • Peer Reviewed
• [Presentation] Density functional approach to point defects in oxide semiconductors (invited) (2010)
  • Author(s): F.Oba
  • Organizer: 3rd International Congress on Ceramics (ICC3)
  • Place of Presentation: Osaka.
  • Year and Date: 2010-11-15
• [Presentation] Density functional approach to point defects in oxide semiconductors (2010)
  • Author(s): F.Oba
  • Organizer: 3rd International Congress on Ceramics (ICC3)
  • Place of Presentation: 大阪
  • Year and Date: 2010-11-15
• [Presentation] Role of Ti antisites and O vacancies in SrTiO_3, BaTiO_3, and PbTiO_3 (2010)
  • Author(s): M.Choi, F.Oba, I.Tanaka
  • Organizer: 日本金属学会2010年秋期大会
  • Place of Presentation: 札幌市
  • Year and Date: 2010-09-27
• [Presentation] Point defects in oxide semiconductors : A density functional approach (invited) (2010)
  • Author(s): F.Oba
  • Organizer: 4th International Conference on the Science and Technology for Advanced Ceramics (STAC-4)
  • Place of Presentation: Yokohama.
  • Year and Date: 2010-06-23
• [Presentation] Point defects in oxide semiconductors : A density functional approach (2010)
  • Author(s): F.Oba
  • Organizer: 4th International Conference on the Science and Technology for Advanced Ceramics (STAC-4)
  • Place of Presentation: 横浜
  • Year and Date: 2010-06-23
• [Presentation] Energetics and electronic structure of native defects and dopants in ZnO (invited) (2010)
  • Author(s): F.Oba
  • Organizer: 12th International Ceramics Congress, CIMTEC 2010
  • Place of Presentation: Montecatini Terme.
  • Year and Date: 2010-06-10
• [Presentation] Energetics and electronic structure of native defects and dopants in ZnO (2010)
  • Author(s): F.Oba
  • Organizer: 12th International Ceramics Congress
  • Place of Presentation: モンティカティーニ・テルメ
  • Year and Date: 2010-06-10
• [Presentation] 酸化物半導体における点欠陥の原子・電子構造-第一原理計算によるアプローチ (2010)
  • Author(s): 大場史康
  • Organizer: 日本物理学会第65回年次大会
  • Place of Presentation: 岡山市
  • Year and Date: 2010-03-21
• [Presentation] 酸化物半導体における点欠陥の原子・電子構造-第一原理計算によるアプローチ (2010)
  • Author(s): 大場史康
  • Organizer: 日本物理学会 第65回年次大会
  • Place of Presentation: 岡山市
  • Year and Date: 2010-03-21
• [Presentation] 第一原理計算による酸化物半導体の点欠陥量子構造の設計(招待講演) (2009)
  • Author(s): 大場史康
  • Organizer: 第19回日本MRS学術シンポジウム
  • Place of Presentation: 横浜市
  • Year and Date: 2009-12-08
• [Presentation] First-principles study on Ti antisite-like defects in strontium titanate (2009)
  • Author(s): M.Choi, F.Oba, I.Tanaka
  • Organizer: 日本MRS学術シンポジウム
  • Place of Presentation: 横浜市
  • Year and Date: 2009-12-08
• [Presentation] 第一原理計算による酸化物半導体の点欠陥量子構造の設計 (2009)
  • Author(s): 大場史康
  • Organizer: 日本MRS
  • Place of Presentation: 横浜市
  • Year and Date: 2009-12-08
• [Presentation] Doping of hexagonal boron nitride via intercalation : A first-principles study (2009)
  • Author(s): F.Oba, A.Togo, I.Tanaka, K.Watanabe, T.Taniguchi
  • Organizer: 2009 MRS Fall Meeting
  • Place of Presentation: Boston.
  • Year and Date: 2009-11-30
• [Presentation] Point defects in oxide semiconductors : An approach from first principles (invited) (2009)
  • Author(s): F.Oba
  • Organizer: The 3rd Theory Meets Industry International Workshop
  • Place of Presentation: Nagoya.
  • Year and Date: 2009-11-13
• [Presentation] Point Defects in Oxide Semiconductors : An Approach from First Principles (2009)
  • Author(s): F.Oba
  • Organizer: The 3rd Theory Meets Industry International Workshop
  • Place of Presentation: 名古屋市
  • Year and Date: 2009-11-13