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

Table 12

Calculated transition energies () and oscillator strengths () of TY6-X.

Dye	State	Contribution Mo	(eV)	Absorption peak (nm)	Strength
TY6-1A	1	0.64911H-L	2.61	474	0.7379
	2	0.64184H-1-L	3.19	389	0.3080
	3	0.46081H-L + 1	3.72	333	0.1848
TY6-2A	1	0.62146H-L	2.55	487	0.9095
	2	0.60609H-1-L	3.11	399	0.3775
	3	0.49844H-L + 1	3.56	349	0.1175
TY6-3A	1	0.63567H-L	2.61	476	0.9494
	2	0.60880H-1-L	3.16	392	0.3024
	3	0.51245H-L + 1	3.61	344	0.1524
TY6-4A	1	0.63494H-L	2.59	478	0.7723
	2	0.62841H-1-L	3.14	395	0.3537
	3	0.48229H-L + 1	3.66	339	0.1645
TY6-1B	1	0.61488H-L	2.57	482	0.8056
	2	0.60560H-1-L	3.14	395	0.3335
	3	0.46057H-L + 1	3.59	345	0.1073
TY6-2B	1	0.59970H-L	2.52	492	0.9340
	2	0.58364H-1-L	3.09	402	0.3819
	3	0.46337H-L + 1	3.51	353	0.0761
TY6-3B	1	0.60186H-L	2.52	492	0.9248
	2	0.58604H-1-L	3.09	401	0.3789
	3	0.46237H-L + 1	3.51	353	0.0761
TY6-4B	1	0.60783H-L	2.54	489	0.8887
	2	0.59154H-1-L	3.10	400	0.3533
	3	0.48002H-L + 1	3.52	352	0.0757
TY6-1C	1	0.64038H-L	2.59	479	0.7841
	2	0.63212H-1-L	3.16	393	0.3601
	3	0.49671H-L + 1	3.66	338	0.1861
TY6-2C	1	0.63810H-L	2.61	476	0.9726
	2	0.60898H-1-L	3.17	391	0.3018
	3	0.51590H-L + 1	3.60	344	0.1599
TY6-3C	1	0.63042H-L	2.56	485	0.8984
	2	0.61512H-1-L	3.12	397	0.3732
	3	0.50881H-L + 1	3.58	346	0.1387
TY6-4C	1	0.64020H-L	2.62	473	0.9611
	2	0.61318H-1-L	3.17	391	0.3012
	3	0.50465H-L + 1	3.62	342	0.1880