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

Table 7

Natural bond orbital analysis for the ground state (S0) and excited state (S1) of the dyes.

Dye		Donor	Anthracene		Acceptor
Ms3	S0	−0.1002	0.1376	0.0099	−0.0473
	S1	0.1806	−0.0839	−0.0005	−0.0963
		−0.2808	0.2215	0.0104	0.0490
TY3	S0	0.3139	0.1368	0.0099	−0.0433
	S1	0.6290	−0.1882	−0.0091	−0.1050
		−0.3151	0.3250	0.0190	0.0617
TY6	S0	−0.0947	0.1486	0.0258	−0.0796
	S1	0.1802	−0.0528	0.0155	−0.1429
		−0.2749	0.2014	0.0103	0.0633