A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications

Table 3

HOMO, LUMO energy, and E_gap values (all in eV) of the different molecules calculated at the M06-2X/def2-tzvpp level of theory in the gaseous phase.

Species	EHOMO	ELUMO	Egap
P3HT	−4.65	−2.13	2.52
PEPH	−5.11	−2.64	2.47
PPEH	−5.25	−2.80	2.45
PCBM	−6.10	−3.75	2.35