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

Table 13

Chemical reactivity parameters (eV), light harvesting efficiencies (LHE), hyperpolarizabilities (), and lifetime ().

	EA			LHE		(ns)
TY6-1A	1.37	1.40	2.86	0.817	589,038	4.57
TY6-2A	1.55	1.63	3.15	0.877	909,491	3.91
TY6-3A	1.64	1.77	3.30	0.888	963,150	3.57
TY6-4A	1.43	1.47	2.95	0.831	529,611	4.43
TY6-1B	1.50	1.56	3.07	0.844	1,030,142	4.33
TY6-2B	1.64	1.75	3.31	0.884	967,198	3.88
TY6-3B	1.64	1.75	3.31	0.881	1,068,163	3.92
TY6-4B	1.59	1.68	3.22	0.871	818,100	4.02
TY6-1C	1.35	1.37	2.83	0.836	833,292	4.39
TY6-2C	1.58	1.68	3.20	0.893	815,616	3.48
TY6-3C	1.48	1.53	3.03	0.874	803,191	3.93
TY6-4C	1.52	1.60	3.09	0.891	755,814	3.49