期刊論文
| 學年 | 97 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 2008-08-01 |
| 作品名稱 | Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials |
| 作品名稱（其他語言） | |
| 著者 | Liao, Hsien-ren; Chou, Yu-ma; Luo, Fen-tair; 王伯昌; Wang, Bo-cheng |
| 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 | Journal of Luminescence 128(8), pp.1373-1378 |
| 摘要 | Recently, p-terphenyls containing alkoxylated backbones with or without CN groups on either the central phenyl ring or peripheral rings were synthesized and their photo-luminescent properties were studied. Herein, semi-empirical AM1 and density functional theory (DFT) B3LYP calculations with the 6-31G* basis set have been performed to optimize structure for the ground state and the semi-empirical ZINDO calculations have been used to determine the maximum absorption (λabsmax) and emission wavelengths (λemi) for 19 p-terphenyls. The steric effect is assigned to be responsible for the calculated λabsmax and λemi shifts and the CN group at the central phenyl with ortho-substitution and at peripheral phenyl rings with para-substitution can also significantly influence these spectra. According to experimental results, the p-terphenyls with CN groups may have a lower energy of LUMO, and thus, we investigated the influence of the substitution position and the number of CN groups on the p-terphenyl moiety. The calculated optical and electronic properties provide important information on the behavior of the corresponding Organic light-emitting diode device (OLED). The suggested theoretical calculation protocol can be employed to predict electro-luminescent characteristics of other materials, and further, to design novel materials for OLED. |
| 關鍵字 | 1, 4-Diphenylbenzene; p-Terphenyl; OLED; ZINDO |
| 語言 | en |
| ISSN | 0022-2313 |
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| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/50360 ) |