Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

Table 3

The HOMO energies (𝐸_HOMO), LUMO energies (𝐸_LUMO), HOMO-LUMO energy gap (𝐸_gap) in eV, and absorption spectra (B and Q bands in nm) of TIRBD1 and TIRBD2 at B3LYP/6-31G** and TD-B3LYP/6-31G** levels of theory, respectively.

Systems	𝐸HOMO	𝐸LUMO	𝐸gap	B bands	Q bands
THPD	−6.32	−2.96	3.36	384	443
TIRBD1	−4.90	−3.02	1.88	—	564
TIRBD2	−5.13	−3.20	1.93	447	570
TIRBD3	−5.23	−3.40	1.83