Research Article

Enhancing Charge Transfer and Photoelectric Characteristics for Organic Solar Cells

Table 3

Ionization potentials (IP), electron affinities (EA), electronegativity (), hardness (), softness (), chemical potential (), electrophilicity index (), and total molecular energies (ETOTAL/Hartree) of ZHG5, ZHG6, and ZHG7 (eV).

ZHG5ZHG6ZHG7

IP4.8134.8264.827
EA2.9952.9962.995
6.3116.3246.325
3.3163.3283.330
S0.7260.7250.725
-3.904-3.911-3.911
-1.818-1.830-1.832
-3639.847-3793.493-4567.906