Table 4 The energy gaps of DIP molecular crystal using various Exc functional
Functional | Parameterizations | Energy gap, Eg (eV) = |EHOMO − ELUMO| | EHOMO (eV) | ELUMO (eV) |
|---|---|---|---|---|
LDA | VWN | 1.366 | − 5.934 | − 4.568 |
PWC | 1.366 | − 5.932 | − 4.566 | |
GGA | PW91 | 1.396 | − 5.631 | − 4.235 |
BP | 1.406 | − 5.533 | − 4.127 | |
vwn-bp | 1.406 | − 5.535 | − 4.129 | |
PBE | 1.396 | − 5.605 | − 4.209 | |
hcth407 | 1.432 | − 5.692 | − 4.260 | |
RPBE | 1.413 | − 5.479 | − 4.066 | |
Bop | 1.402 | − 5.182 | − 3.780 | |
BLYP | 1.385 | − 5.291 | − 3.906 | |
B3LYP | 2.243 | − 5.076 | − 2.833 |