Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells

Table 3

Calculated transition energies and oscillator strengths of MS3, TY3, and TY6.

Dye		State	Contribution Mo	(eV)	Absorption peak (nm)	Strength
Gas	MS3	1	0.68162/H → L	2.75	452	0.5880
		2	0.67414/H-1 → L	3.31	375	0.1800
		3	0.40992/H → L + 2	3.88	320	0.0038
	TY3	1	0.67550/H → L	2.64	470	0.5112
		2	0.67701/H-1 → L	3.23	384	0.2814
		3	0.45755/H-3 → L	3.23	321	0.0019
	TY6	1	0.63853/H → L	2.58	481	0.8886
		2	0.62381/H-1 → L	3.14	395	0.3714
		3	0.50506/H → L + 1	3.61	344	0.1763
Solvent	MS3	1	0.68199/H → L	2.68	463	0.7021
		2	0.67305/H-1 → L	3.27	380	0.1855
		3	0.40157/H → L + 2	3.87	320	0.008
	TY3	1	0.67467/H → L	2.58	481	0.6182
		2	0.67454/H-1 → L	3.18	390	0.2912
		3	0.46359/H-3 → L	3.86	321	0.0036
	TY6	1	0.64236/H → L	2.51	494	0.9799
		2	0.62799/H-1 → L	3.10	401	0.4138
		3	0.46269/H → L + 1	3.58	346.	0.2365