Enhancing Charge Transfer and Photoelectric Characteristics for Organic Solar Cells

Table 4

The calculated transition properties of ZHG5, ZHG6, and ZHG7 in THF via TD-DFT/Cam-B3LYP/6-31G(d).

Dyes	State	(eV)	(nm)	Contribution MO	Strength ()	Experiment (nm)
ZHG5	S1	2.74	452.36	(51.7%) H ⟶ L	1.450	471
	S2	3.28	377.97	(34.4%) H-1 ⟶ L	0.198
	S3	3.60	335.51	(14.9%) H-8 ⟶ L	0.290
ZHG6	S1	2.75	451.50	(49.6%) H ⟶ L	1.499	466
	S2	3.28	377.44	(35.3%) H-2 ⟶ L	0.178
	S3	3.70	335.44	(21.9%) H-9 ⟶ L	0.054
ZHG7	S1	2.74	452.00	(49.0%) H ⟶ L	1.516	472
	S2	3.29	377.16	(41.0%) H-3 ⟶ L	0.182
	S3	3.70	335.53	(11.5%) H-11 ⟶ L	0.051