کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395429 | 1392238 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation on photophysical properties for 2,7-carbazole derivatives as solar cells materials: Effect of substitution
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical investigation on photophysical properties for 2,7-carbazole derivatives as solar cells materials: Effect of substitution Theoretical investigation on photophysical properties for 2,7-carbazole derivatives as solar cells materials: Effect of substitution](/preview/png/5395429.png)
چکیده انگلیسی
A series of 2,7-carbazole derivatives (ePCDTPT) with heteroatoms, electron-donating, or electron-withdrawing groups was investigated by the PBE0/6-31G(d,p) and the TD-PBE0/6-31+G(d,p) methods to provide an in-depth study for the effects of various substitutions on their optical and electronic properties. The calculated results reveal that, the HOMO-LUMO gaps and the longest wavelengths of maximal absorption of derivatives can be efficiently tuned by heteroatoms (B, P, and Si), electron-donating (-OCH3), or electron-withdrawing (-NO2) groups. Phosphorus, silicon atoms, and -OCH3 substituents in R1, R1â²- or R3, R3â²-positions can make the absorption spectra have red shifts. Solvent effects on the optical and electronic properties of selected derivatives have also been investigated. The calculated reorganization energies of electron and hole show that phosphorus and silicon atoms can increase the charge transfer rates for derivatives of ePCDTPT, electron-donating or electron-withdrawing groups can decrease the charge transfer rates for them.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issue 1, January 2011, Pages 92-97
Journal: Computational and Theoretical Chemistry - Volume 963, Issue 1, January 2011, Pages 92-97
نویسندگان
Junbo Liu, Chen Gao, Jinggui Wu, Chundan Zhang,