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

Figure 4

Schematic diagram of NTO’s of SQ1 and SQ2 calculated at the TPSSH/6-311++ level of theory. The surfaces are generated with an isovalue at 0.02.