Development of computational techniques for discovering novel semiconductors from first principles

• Project/Area Number: 15H05541
• Research Category: Grant-in-Aid for Young Scientists (A)
• Allocation Type: Single-year Grants
• Research Field: Physical properties of metals/Metal-base materials
• Research Institution: Tokyo Institute of Technology
• Principal Investigator: Kumagai Yu 東京工業大学, 元素戦略研究センター, 特任准教授 (00722464)
• Research Collaborator: OBA Fumiyasu ; TSUNODA Naoki
• Project Period (FY): 2015-04-01 – 2018-03-31
• Project Status: Completed (Fiscal Year 2017)
• Budget Amount: ¥23,920,000 (Direct Cost: ¥18,400,000、Indirect Cost: ¥5,520,000); Fiscal Year 2017: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000); Fiscal Year 2016: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000); Fiscal Year 2015: ¥8,320,000 (Direct Cost: ¥6,400,000、Indirect Cost: ¥1,920,000)
• Keywords: 半導体 / 第一原理計算 / 点欠陥 / 半導体材料 / 計算材料学 / 格子欠陥

Outline of Final Research Achievements

Thanks to the progress on the computer power and first-principles calculation techniques, it becomes possible to seek for new materials from first-principles calculations nowadays. As a result, computational material databases have been continuously developed by some groups in the world in the past decade. Such databases are very useful for discovering novel materials. However, discovery of new semiconductors with such databases was difficult in general because physical properties related to semiconductor applications are widespread, and some of them are difficult or even impossible to calculate from first-principles. Therefore, in this study, we have developed theory, calculation techniques and programs that are indispensable for discovering semiconductor materials from first-principles calculations.

Research Products

• [Int'l Joint Research] Imperial College London/Harwell Oxford(英国)
• [Int'l Joint Research] Chinese Academy of Sciences(中国)
• [Int'l Joint Research] University of Bath/Imperial College London(英国)
• [Int'l Joint Research] University of Bath(英国)
• [Journal Article] Point Defects and p-Type Doping in ScN from First Principles (2018)
  • Author(s): Kumagai Yu、Tsunoda Naoki、Oba Fumiyasu
  • Journal Title: Physical Review Applied Volume: 9 Issue: 3
  • DOI: 10.1103/physrevapplied.9.034019
  • Peer Reviewed / Open Access
• [Journal Article] Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles (2017)
  • Author(s): Kumagai Yu、Harada Kou、Akamatsu Hirofumi、Matsuzaki Kosuke、Oba Fumiyasu
  • Journal Title: Physical Review Applied Volume: 8 Issue: 1
  • DOI: 10.1103/physrevapplied.8.014015
  • Peer Reviewed / Open Access
• [Journal Article] DFT investigation into the underperformance of sulfide materials in photovoltaic applications (2017)
  • Author(s): L. A. Burton, Y. Kumagai, A. Walsh, and F. Oba
  • Journal Title: Journal of Materials Chemistry A Volume: 印刷中 Issue: 19 Pages: 9132-9140
  • DOI: 10.1039/c7ta00673j
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Unusual magnetic structure of the high-pressure synthesized perovskites ACrO3 (A=Sc , In, Tl) (2017)
  • Author(s): Lei Ding, Pascal Manuel, Dmitry D Khalyavin, Fabio Orlandi, Yu Kumagai, Fumiyasu Oba, Wei Yi, Alexei A Belik
  • Journal Title: Physical Review B Volume: 95 Issue: 5
  • DOI: 10.1103/physrevb.95.054432
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation (2017)
  • Author(s): Y. Hinuma, Y. Kumagai, I. Tanaka, and F. Oba
  • Journal Title: Physical Review B Volume: 95 Issue: 7 Pages: 075302-075302
  • DOI: 10.1103/physrevb.95.075302
  • NAID: 120006582584
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Band structure diagram paths based on crystallography (2017)
  • Author(s): Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, and I. Tanaka
  • Journal Title: Computational Materials Science Volume: 128 Pages: 140-184
  • DOI: 10.1016/j.commatsci.2016.10.015
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Theory of ionization potentials of nonmetallic solids (2017)
  • Author(s): Y. Kumagai, K. T. Butler, A. Walsh, and F. Oba
  • Journal Title: Physical Review B Volume: 95 Issue: 12
  • DOI: 10.1103/physrevb.95.125309
  • NAID: 120006582589
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Functional electronic inversion layers at ferroelectric domain walls (2017)
  • Author(s): J. A. Mundy, J. Schaab, Y. Kumagai, A. Cano, M. Stengel, I. P. Krug, D. M. Gottlob,H. Doganay, M. E. Holtz, R. Held, Z. Yan, E. Bourret, C. M. Schneider, D. G. Schlom, D. A. Muller, R. Ramesh, N. A. Spaldin, D. Meier
  • Journal Title: Nature Materials Volume: ADVANCE ONLINE PUBLICATION Issue: 6 Pages: 1-7
  • DOI: 10.1038/nmat4878
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Electronic Structure and Defect Chemistry of Tin(II) Complex Oxide SnNb2O6 (2016)
  • Author(s): S. Katayama, H. Hayashi, Y. Kumagai, F. Oba and I. Tanaka
  • Journal Title: Journal of Physical Chemistry C Volume: 120-18 Issue: 18 Pages: 9604-9611
  • DOI: 10.1021/acs.jpcc.6b01696
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis (2016)
  • Author(s): H. Hinuma, T. Hatakeama, Y. Kumagai, LA. Burton, H. Sato, Y. Muraba, S. Iimura, H. HIramatsu, I. Tanaka and H. Hosono
  • Journal Title: Nature Communications Volume: 7 Issue: 1 Pages: 11962-11962
  • DOI: 10.1038/ncomms11962
  • NAID: 120005770761
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Electronic structure and defect physics of tin sulfides: SnS, Sn2S3, and SnS2 (2016)
  • Author(s): Y. Kumagai, L. A. Burton, A. Walsh, and F. Oba
  • Journal Title: Physical Review Applied Volume: 6 Issue: 1
  • DOI: 10.1103/physrevapplied.6.014009
  • NAID: 120006582529
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Ligancy-Driven Controlling of Covalency and Metallicity in a Ruthenium Two-Dimensional System (2016)
  • Author(s): Satoshi Toyoda, Katsutoshi Fukuda, Koji Horiba, Masaharu Oshima, Kazuhiro Kumagai, Yu Kumagai, Fumiyasu Oba, Yoshiharu Uchimoto, Eiichiro Matsubara
  • Journal Title: Chemistry of Materials Volume: 28 Issue: 16 Pages: 5784-5790
  • DOI: 10.1021/acs.chemmater.6b02019
  • Peer Reviewed
• [Journal Article] Categorization of surface polarity from a crystallographic approach (2016)
  • Author(s): Yoyo Hinuma, Yu Kumagai, Fumiyasu Oba, and Isao Tanaka
  • Journal Title: Comput. Mater. Sci. Volume: 113 Pages: 221-230
  • DOI: 10.1016/j.commatsci.2015.11.042
  • Peer Reviewed
• [Journal Article] LiNbO3-Type Oxide (Tl1-xScx)ScO3: High-Pressure Synthesis, Crystal Structure, and Electronic Properties (2016)
  • Author(s): Alexei A Belik, Wei Yi, Yu Kumagai, Yoshio Katsuya, Masahiko Tanaka, Fumiyasu Oba
  • Journal Title: Inorganic chemistry Volume: 55 Issue: 4 Pages: 1940-1945
  • DOI: 10.1021/acs.inorgchem.5b02915
  • Peer Reviewed
• [Journal Article] Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites (2016)
  • Author(s): Keith T. Butler, Yu Kumagai, Fumiyasu Oba, and Aron Walsh
  • Journal Title: J. Mater. Chem. C Volume: 4 Issue: 6 Pages: 1149-1158
  • DOI: 10.1039/c5tc04091d
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Presentation] 半導体材料開発のための計算材料データベース (2018)
  • Author(s): 熊谷 悠
  • Organizer: 日本物理学会第73回年次大会
  • Invited
• [Presentation] Computational materials database toward discovering novel semiconductors (2018)
  • Author(s): Yu Kumagai
  • Organizer: 第32回コンピュテーショナル・マテリアルズ・デザインワークショップ
  • Invited
• [Presentation] 半導体材料開発のための第一原理計算 (2017)
  • Author(s): 熊谷 悠
  • Organizer: ポスト新機能物質開発のための戦略会議
  • Invited
• [Presentation] First-principles calculations on point defects in semiconductors and insulators (2017)
  • Author(s): Yu Kumagai
  • Organizer: The 20th Asian Workshop on First-Principles Electronic Structure Calculations
  • Int'l Joint Research / Invited
• [Presentation] 半導体材料探索に向けた計算データベースの開発 (2017)
  • Author(s): 熊谷 悠
  • Organizer: 新機能デバイス・高性能材料のための産官学連携フォーラム 第３回会合
  • Invited
• [Presentation] First-principles calculations on point defects in semiconductors (2017)
  • Author(s): Yu Kumagai
  • Organizer: Frontiers in Materials Science 2017
  • Int'l Joint Research / Invited
• [Presentation] Computational materials database toward discovering novel semiconductors (2017)
  • Author(s): Yu Kumagai
  • Organizer: Interdisciplinary symposium on modern density functional theory -- iDFT
  • Int'l Joint Research / Invited
• [Presentation] First-principles investigation of point defects in non-metallic materials (2016)
  • Author(s): 熊谷 悠
  • Organizer: 第26回日本MRS年次大会
  • Place of Presentation: 神奈川県
  • Year and Date: 2016-12-19
  • Invited
• [Presentation] 硫化スズ中の点欠陥に関する 第一原理計算 (2016)
  • Author(s): 熊谷 悠，Lee Burton，Aron Walsh，大場 史康
  • Organizer: 日本金属学会 2016年秋期講演大会
  • Place of Presentation: 大阪府
  • Year and Date: 2016-09-21
• [Presentation] Ab Initio Study of Point Defects in Tin Sulfides (2016)
  • Author(s): Yu Kumagai, Lee A. Burton, Aron Walsh and Fumiyasu Oba
  • Organizer: AMTC5
  • Place of Presentation: 愛知県
  • Year and Date: 2016-05-11
  • Int'l Joint Research
• [Presentation] Accurate Predictions of Point Defect Energetics in Semiconductors from First Principles (2015)
  • Author(s): Yu Kumagai and Fumiyasu Oba
  • Organizer: 第２５回 日本MRS年次大会
  • Place of Presentation: 神奈川
  • Year and Date: 2015-12-08
• [Presentation] Theory of ionization potentials of solids (2015)
  • Author(s): Yu Kumagai, Keith T. Butler, Aron Walsh and Fumiyasu Oba
  • Organizer: 2nd International Symposium on Frontiers in Materials Science
  • Place of Presentation: 東京
  • Year and Date: 2015-10-19
  • Int'l Joint Research
• [Presentation] Theory of ionization potentials of solids (2015)
  • Author(s): Yu Kumagai, Keith T. Butler, Aron Walsh and Fumiyasu Oba
  • Organizer: STAC-9 & TOEO-9
  • Place of Presentation: 茨城
  • Year and Date: 2015-10-19
  • Int'l Joint Research
• [Presentation] 第一原理に基づく点欠陥計算の高精度化とその応用 (2015)
  • Author(s): 熊谷悠
  • Organizer: 日本金属学会 2015年秋期(第157回)講演大会
  • Place of Presentation: 九州大学伊都キャンパス (福岡市)
  • Year and Date: 2015-09-16
  • Invited
• [Presentation] Predictions of point defect properties in semiconductors (2015)
  • Author(s): Yu Kumagai
  • Organizer: 11th International Conference of Pacific Rim Ceramic Societies(PacRim-11)
  • Place of Presentation: 韓国 チェジュ島
  • Year and Date: 2015-09-06
  • Int'l Joint Research / Invited
• [Presentation] Electrostatics-based finite-size corrections for point defects in semiconductors (2015)
  • Author(s): Yu Kumagai and Fumiyasu Oba
  • Organizer: PSI-K 2015 CONFERENCE
  • Place of Presentation: スペイン国 サンセバスチャン
  • Year and Date: 2015-09-06
  • Int'l Joint Research
• [Presentation] Electrostatics-based finite-size corrections for point defects in semiconductors and insulators (2015)
  • Author(s): Yu Kumagai and Fumiyasu Oba
  • Organizer: Nothing is Perfect: The Quantum Mechanics of Defects
  • Place of Presentation: スイス国 Ascona
  • Year and Date: 2015-04-26
  • Int'l Joint Research