Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study

Table 2

Computed excitation energies in (eV), (nm), and the oscillator strength (f) of the cyanidin and P01-1 obtained by TDDFT calculations at B3LYP/6-31g (d) level with the inclusion of geometry optimization under the solvation effect of ethanol.

Sensitizer	Optimized in ethanol
	Calculated energy		Oscillator strength	MO configuration
	(eV)	(nm)	(f)	(coefficient)
Cyanidin	2.52	492.16	0.583	H➔L = 0.695
	2.82	439.86	0.010	H-3➔L = 0.318
				H-2➔L = 0.467
				H➔L+1 = 0.211
	3.17	391.21	0.273	H-3➔L = 0.322
				H-2➔L = 0.192
				H-1➔L = 0.586
	3.88	319.36	0.025	H-4➔L = 0.687
	4.49	276	0.055	H-3➔L = 0.516
P01-1	2.18	567.75	0.795	H➔L = 0.703
	2.60	476.81	0.054	H-2➔L = 0.132
				H-1➔L = 0.665
	2.79	443.99	0.007	H-2➔L = 0.685
	3.00	413.81	0.312	H➔L+1 = 0.668
	3.22	385.11	0.148	H-4➔L = 0.613
				H-1➔L = 0.194
				H➔L+1 = 0.187

Molecular orbitals with configuration coefficient < 0.1 are not shown.