WEKO3
アイテム
Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations
https://repository.lib.tottori-u.ac.jp/records/7382
https://repository.lib.tottori-u.ac.jp/records/7382f6a3227c-d319-4e1d-a96e-bef43d09300f
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
jcp151_114109.pdf (2.1 MB)
|
|
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2020-08-07 | |||||
| タイトル | ||||||
| タイトル | Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ | journal article | |||||
| 著者 |
Fujita, Takatoshi
× Fujita, Takatoshi× Noguchi, Yoshifumi× 星, 健夫× Fujita, Takatoshi× Noguchi, Yoshifumi |
|||||
| 著者所属（英） | ||||||
| 言語 | en | |||||
| 値 | Institute for Molecular Science | |||||
| 著者所属（英） | ||||||
| 言語 | en | |||||
| 値 | Department of Applied Chemistry and Biochemical Engineering, Graduate School of Engineering, Shizuoka University | |||||
| 著者所属（英） | ||||||
| 言語 | en | |||||
| 値 | Department of Applied Mathematics and Physics, Tottori University | |||||
| 抄録 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | 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. | |||||
| 書誌情報 |
The Journal of Chemical Physics en : The Journal of Chemical Physics 巻 151, 号 11, p. 114109, 発行日 2019-09-18 |
|||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 00219606 | |||||
| 書誌レコードID | ||||||
| 収録物識別子タイプ | NCID | |||||
| 収録物識別子 | AA00694991 | |||||
| DOI | ||||||
| 関連タイプ | isIdenticalTo | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1063/1.5113944 | |||||
| 権利 | ||||||
| 権利情報 | © 2019 AIP Publishing | |||||
| 情報源 | ||||||
| 関連名称 | Fujita Takatoshi, Noguchi Yoshifumi, Hoshi Takeo. Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations. Journal of Chemical Physics. 2019;151(11):114109. | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | https://aip.scitation.org/doi/10.1063/1.5113944 | |||||
| 関連名称 | https://aip.scitation.org/doi/10.1063/1.5113944 | |||||
| 著者版フラグ | ||||||
| 出版タイプ | VoR | |||||
