Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations

• Fujita, Takatoshi

• Noguchi, Yoshifumi

• 星, 健夫

抄録

Predicting the charge-transfer (CT) excited states across the donor/acceptor (D/A) interface is essential for understanding the charge photogeneration process in an organic solar cell.Here, we present a fragment-based GW implementation that can be applied to a D/A interface structure and thus enables accurate determination of the CT states.The implementation is based on the fragmentation approximation of the polarization function and the combined GW and Coulomb-hole plus screened exchange approximations for self-energies.The fragmentbased GW is demonstrated by application to the pentacene/C60 interface structure containing more than 2000 atoms.The CT excitation energies were estimated from the quasiparticle energies and electron–hole screened Coulomb interactions; the computed energies are in reasonable agreement with experimental estimates from the external quantum efficiency measurements.We highlight the impact of the induced polarization effects on the electron–hole energetics.The proposed fragment-based GW method offers a first-principles tool to compute the quasiparticle energies and electronic excitation energies of organic materials.

収録刊行物

• The Journal of Chemical Physics

  The Journal of Chemical Physics 151 (11), 114109-, 2019-09-18

  AIP Publishing

キーワード

• Physical and Theoretical Chemistry
• General Physics and Astronomy

詳細情報

• CRID: 1050296829526951424
• NII論文ID: 120006891002
• NII書誌ID: AA00694991
• ISSN: 00219606
• ISSN: 10897690
• DOI: 10.1063/1.5113944
• Web Site: https://repository.lib.tottori-u.ac.jp/records/7382
• Web Site: https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.5113944/13540580/114109_1_online.pdf
• 本文言語コード: en
• 資料種別: journal article
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