２次元単層物質ヘテロ接合による光吸収層の第一原理計算による検討

• Project/Area Number: 14F04792
• Research Category: Grant-in-Aid for JSPS Fellows
• Allocation Type: Single-year Grants
• Section: 外国
• Research Field: Physical properties of metals/Metal-base materials
• Research Institution: Tokyo Institute of Technology (2015-2016); Kyoto University (2014)
• Principal Investigator: 大場 史康 東京工業大学, 科学技術創成研究院, 教授 (90378795)
• Co-Investigator(Kenkyū-buntansha): BURTON LEE 東京工業大学, 科学技術創成研究院, 外国人特別研究員 ; BURTON Lee 京都大学, 工学(系)研究科(研究院), 外国人特別研究員
• Project Period (FY): 2014-04-25 – 2017-03-31
• Project Status: Completed (Fiscal Year 2016)
• Budget Amount: ¥2,300,000 (Direct Cost: ¥2,300,000); Fiscal Year 2016: ¥600,000 (Direct Cost: ¥600,000); Fiscal Year 2015: ¥1,100,000 (Direct Cost: ¥1,100,000); Fiscal Year 2014: ¥600,000 (Direct Cost: ¥600,000)
• Keywords: 第一原理計算 / 半導体 / 太陽電池

Outline of Annual Research Achievements

第一原理計算により2次元層状物質等の新しい光吸収層代替材料を効率的に設計・探索することを目指して、3つのサブテーマに関して研究を行った。
サブテーマ1「2次元材料の電子・光学特性の理論予測」に関する主要な成果として、2次元構造を有するSnカルコゲナイドの電子・光学物性、相安定性並びに点欠陥形成挙動とキャリア生成機構の解明が挙げられる。(Chemistry of Materials 2016, Physical Review Letters 2016, Physical Review Applied 2017他)
サブテーマ2「進化的アルゴリズムによる新物質の結晶構造探索」の成果として、11種類の新規3元系亜鉛窒化物半導体の予測が挙げられる。そのうち、直接遷移型のバンド構造、小さい電子・ホール有効質量等、半導体として有望な特性を有することが理論予測され、かつ構成元素に希少元素を含まないCaZn2N2について、予測された赤色発光等の電子・光学特性を実験を担当した共同研究者が実証することに成功している。(Nature Communications 2016)
サブテーマ3「薄膜太陽電池のための積層構造の設計とヘテロ界面の特性の予測」に関する主な成果として、SnSと金属電極界面の計算から、SnSを光吸収層に用いた薄膜太陽電池の効率向上のための電極材料を提案した。(Journal of Materials Chemistry A, 印刷中)

Research Progress Status

28年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

28年度が最終年度であるため、記入しない。

Research Products

• [Int'l Joint Research] University of Liverpool/University of Bath/Imperial College London(英国)
• [Int'l Joint Research] University of Bath(英国)
• [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] 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] Band Alignments, Valence Bands and Core Levels in the Tin Sulfides SnS, SnS2 and Sn2S3: Experiment and Theory (2016)
  • Author(s): T. Whittles, L. A. Burton, J. Skelton, A. Walsh, T. Veal, and V. Dhanak
  • Journal Title: Chemistry of Materials Volume: 28 Issue: 11 Pages: 3718-3726
  • DOI: 10.1021/acs.chemmater.6b00397
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions (2016)
  • Author(s): J. M. Skelton, L. A. Burton, S. C. Parker, A. Walsh, C. E. Kim, A. Soon, J. Buckeridge, A. A. Sokol, C. R. A. Catlow, A. Togo, and I. Tanaka
  • Journal Title: Physical Review Letters Volume: 117 Issue: 7
  • DOI: 10.1103/physrevlett.117.075502
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Electronic and optical properties of single crystal SnS2: an earth-abundant disulfide photocatalyst (2016)
  • Author(s): Lee A. Burton, Thomas J. Whittles, David Hesp, Wojciech M. Linhart, Jonathan M. Skelton, Bo Hou, Richard F. Webster, Graeme O'Dowd, Christian Reece, David Cherns, David J. Fermin, Tim D. Veal, Vin R. Dhanak, and Aron Walsh
  • Journal Title: J. Mater. Chem. A Volume: 4 Issue: 4 Pages: 1312-1318
  • DOI: 10.1039/c5ta08214e
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Presentation] Computational analysis of the effect of layered materials in photovoltaic devices (2015)
  • Author(s): Lee A Burton and Fumiyasu Oba
  • Organizer: FMS2015
  • Place of Presentation: Tokyo
  • Year and Date: 2015-11-19
  • Int'l Joint Research
• [Presentation] Computational analysis of the effect of layered materials in photovoltaic devices (2015)
  • Author(s): Lee A Burton and Fumiyasu Oba
  • Organizer: STAC-9
  • Place of Presentation: Tsukuba
  • Year and Date: 2015-10-19
  • Int'l Joint Research
• [Presentation] Computational analysis of layered materials in electronic devices (2015)
  • Author(s): Lee A Burton and Fumiyasu Oba
  • Organizer: Psi-k 2015 Conference
  • Place of Presentation: San Sebastian
  • Year and Date: 2015-09-06
  • Int'l Joint Research
• [Presentation] Computational analysis of layered materials in electronic devices (2015)
  • Author(s): Lee A Burton and Fumiyasu Oba
  • Organizer: 12th International Conference on Materials Chemistry
  • Place of Presentation: York
  • Year and Date: 2015-07-20
  • Int'l Joint Research
• [Presentation] Computational Prediction and Analysis of Layered Materials for 2D devices (2015)
  • Author(s): L. A. Burton and F. Oba
  • Organizer: Towards Reality in Nanoscale Materials VIII
  • Place of Presentation: Levi, Finland
  • Year and Date: 2015-02-09 – 2015-02-11