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

Table 2

Frontier molecular orbital energies and energy gaps of MS3, TY3 and TY6.

	MS3		TY3		TY6
	Gas (eV)	Solvent (eV)	Gas (eV)	Solvent (eV)	Gas (eV)	Solvent (eV)
H-1	−5.46	−5.56	−5.31	−5.46	−5.16	−5.37
H	−4.91	−5.01	−4.67	−4.81	−4.59	−4.77
L	−2.33	−2.44	−2.26	−2.42	−2.30	−2.49
L + 1	−1.41	−1.54	−1.36	−1.52	−1.63	−1.83
Gap	2.58	2.57	2.41	2.39	2.29	2.28