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

Table 4

Voc/PCBM and E_L−L (all in eV) of the different molecules calculated at the DFT/M06-2X/def2-tzvpp level of theory in the gas phase.

Species	EHOMO	ELUMO	Voc/PCBM	∆EL−L
P3HT	−4.65	−2.13	0.60	1.62
PEPH	−5.11	−2.64	1.06	1.11
PPEH	−5.25	−2.80	1.20	0.95
PCBM	−6.10	−3.75	2.05	—