کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417200 | 1506913 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structures and excitation energies of Zn-tetraarylporphyrin analogues: A theoretical study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Structures and excitation energies of Zn-tetraarylporphyrin analogues: A theoretical study Structures and excitation energies of Zn-tetraarylporphyrin analogues: A theoretical study](/preview/png/5417200.png)
چکیده انگلیسی
The photophysical properties of β-substituted Zn-tetraarylporphyrin (ZnTAP) analogues used as dyes in dye-sensitized solar cells were studied using density functional theory (DFT). Singlet-excitation energy calculations of ZnTAP analogues were performed using time-dependent DFT with B3LYP, B3PW91, PBE0 exchange-correlation functionals at 6-31G(d) and 6-31+G(d) basis sets using B3LYP/6-31G(d) geometries. The PBE0 functional at 6-31+G(d) basis set provided a better correlation with the experimental data for both B- and Q-bands. The inclusion of solvation effect in the calculations provided a good agreement in terms of B:Qave ratio of the oscillator strengths for both analogues with the experimental values. Analogue 2 has a higher and a more balanced charge-carrier transport rates than analogue 1. In general, the addition of an electron-donating group in the meso-substituent (analogue 2) resulted in a narrower band gap, higher oscillator strength, a more red-shifted absorption spectra, and better charge-transfer characteristics than analogue 1.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 910, Issues 1â3, 30 September 2009, Pages 20-26
Journal: Journal of Molecular Structure: THEOCHEM - Volume 910, Issues 1â3, 30 September 2009, Pages 20-26
نویسندگان
Mannix P. Balanay, Dong Hee Kim,