Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties

Table 1

Frontier molecular orbitals energies (eV) and energy gap (eV) for studied dyes using TPSSH/6-311++G** level of theory.

Compound	HOMO	LUMO	LUMO-HOMO		LUMO (SQ)-HOMO (Py)
SQ1	−5.34	−3.26	2.02	1.72	2.05	1.75
SQ2	−5.55	−3.33	2.22	1.92	1.98	1.68
Py	−5.31	−2.81	2.51	2.21