期刊論文
| 學年 | 103 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 2015-01-01 |
| 作品名稱 | Novel dipolar 5,5,10,10-tetraphenyl-5,10-dihydroindeno[2,1-a]-indene derivatives for SM-OPV: A combined theoretical and experimental study |
| 作品名稱（其他語言） | |
| 著者 | Tai, Chin-Kuen; Hsieh, Chun-An; Hsiao, Kai-Lun; Wang, Bo-Cheng; Wei, Yi |
| 單位 | 淡江大學化學學系 |
| 出版者 | Amsterdam: Elsevier BV * North-Holland |
| 著錄名稱、卷期、頁數 | Organic Electronics 16, pp.54–70 |
| 摘要 | In order to investigate the photo-physical, electrochemical, and optoelectronic properties of dipolar 5,5,10,10-tetraphenyl-5,10-dihydroindeno[2,1-a]-indene (TDI) derivatives, a facile synthesis has been developed to integrate arylamine (electron donor fragment, D) and aryl-2-methylenemalononitrile (electron acceptor fragment, A) into the TDI bridge. According to calculation results using the DFT/B3LYP/6-31G(d) method, the HOMO and LUMO energies of TDI derivatives are relevant to the extent of corresponding electron donating and accepting abilities, and influence the open-circuit voltage (Voc) and driving force (ΔE) in organic photovoltaics (OPV). The projected density of state (pDOS) analysis shows that the electron density distribution from the D fragment to TDI bridge in the HOMO is attributing to the electron-donating ability, whereas the electrons are mainly localized on A fragment in the LUMO. Calculations of the reorganization energy by the DFT/B3LYP/6-31G(d) method suggest these D-TDI-A derivatives are hole-transporting type materials. On the other hand, the calculated absorption spectra for these molecules in CH2Cl2 are simulated by using the TD-DFT/BH and HLYP/6-31G(d) method within the Polarizable Continuum Model (PCM) and provide the maximum absorption wavelength (λmax), which can be assigned to the HOMO to LUMO transition. HOMO is found to be the π orbital which is delocalized between the D fragment and the π-linker and LUMO is the π∗ orbital which is concentrated on the A fragment. The optical properties of D-TDI-A derivatives can be influenced by the D fragment and π-conjugated length. Calculated results of D-TDI-A derivatives also exhibited a large light harvesting efficiency related to the maximum absorption wavelength (RLHE)) and, according to these results, the D-TDI-A derivatives containing the Ab and Ad fragments would be useful electron donor materials for further development of new small molecular organic photovoltaic solar cell (SM-OPV) devices. |
| 關鍵字 | SM-OPV;TDI derivatives;Electronic and photovoltaic properties;DFT methods |
| 語言 | en_US |
| ISSN | 1566-1199 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | Wang, Bo-Cheng; Wei, Yi |
| 審稿制度 | 是 |
| 國別 | NLD |
| 公開徵稿 | |
| 出版型式 | 紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/99662 ) |