التفاصيل البيبلوغرافية
| العنوان: |
The Study of DFT and TD-DFT Series of Guaiazulenic Substituted Azobenzene Containing Chromophores for DSSC Materials. |
| المؤلفون: |
Ghiasi, Reza, Daneshdoost, Vahid, Tale, Rose, Sivaoshani, Asal Yousefi |
| المصدر: |
Russian Journal of Physical Chemistry; Sep2023, Vol. 97 Issue 9, p1947-1952, 6p |
| مستخلص: |
This study used a series of guaiazulenic substituted azobenzene holding chromophores to utilize them in dye-sensitized solar cells (DSSCs). The density functional theory method (B3LYP*/6-311G(d,p)) has investigated these molecules optimized structures and photophysical properties. To conduct the calculation for these molecules electronic absorption spectra, the time-dependent density functional theory (TD‑DFT) method was used. The first principal research has computed the light-harvesting efficiency of electron injection and electronic coupling constant. Transition density matrix (TDM) analysis was used to interpret electronic transformation processes in DSSCs. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
