期刊論文
| 學年 | 104 |
|---|---|
| 學期 | 2 |
| 出版（發表）日期 | 2016-03-09 |
| 作品名稱 | Electronic and photophysical properties of the bend D-T-A-T-D derivatives for small-molecule organic photovoltaic (SM-OPV) solar cells: a DFT and TD-DFT investigation |
| 作品名稱（其他語言） | |
| 著者 | Wang, Bo-cheng |
| 單位 | |
| 出版者 | |
| 著錄名稱、卷期、頁數 | Research on Chemical Intermediates 42(9), p.6907-6927 |
| 摘要 | A series of D-T-A-T-D derivatives (D, electron-donating moiety; T, π-conjugated linker; A, electron-acceptor moiety) with seven electron donor moieties and various electron abilities are designed to investigate the influence of the donor on photophysical properties for small-molecule organic photovoltaic solar cells. The 4,8-dimethoxybenzodithiophene (D), triphenyldsramine (D), 4-methoxy- N-(4-methoxyphenyl)- N-phenylaniline (D), 9,9-dimethyl-9H-fluorene (D), 9-methyl-9H-carbazole (D), 4-methyl-4H-dithieno-pyrrole (D), and 4,4-dimethyl-4H-cyclopenta-dithiophene (D) are adopted as the electron donor moiety. The BDTC (buta-1,3-diene-1,1,4,4-tetracarbonitrile) is used for the A moiety, and the thiophene (T) is used for the π-conjugated linker. The optimized structure of D-T-A-T-D derivatives exhibits the bend molecular conformation due to the steric effect within the A moiety. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies of these derivatives are dependent on the electron donating ability of D, which influences the open-circuit voltage and driving force. Reorganization energy suggests that these derivatives are good hole-transporting type materials. Projected density of state analysis demonstrates that in the HOMO, the electron density distribution is delocalized on the terminal D and T moieties, while in the LUMO, the electron density distribution is localized mainly on the A moiety. The maximum absorption peak, which has relatively high light harvesting efficiency, is due to the π to π* transition and can be tuned by the electron-donating ability and the resonance energy of the D moiety. The bend D-T-A-T-D/D-T-A-T-D derivatives with D moiety of 4-methyl-4H-dithieno-pyrrole (D) and 4,4-dimethyl-4H-cyclopenta-dithiophene (D) are good candidates as electron donor materials for SM-OPV. |
| 關鍵字 | Optical materials;Ab initio calculations;Electronic structure;Optical properties |
| 語言 | en |
| ISSN | 1568-5675 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 否 |
| 國別 | NLD |
| 公開徵稿 | |
| 出版型式 | ,電子版,紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/111909 ) |