Table 3 The energy gaps of isolated DIP molecule using various Exc functional
Functional | Parameterizations | Energy gap, Eg (eV) = |EHOMO − ELUMO| | EHOMO (eV) | ELUMO (eV) |
|---|---|---|---|---|
LDA | VWN | 1.478 | − 5.047 | − 3.569 |
PWC | 1.477 | − 5.044 | − 3.567 | |
GGA | PW91 | 1.489 | − 4.864 | − 3.375 |
BP | 1.494 | − 4.804 | − 3.310 | |
vwn-bp | 1.495 | − 4.807 | − 3.312 | |
PBE | 1.490 | − 4.834 | − 3.344 | |
hcth407 | 1.503 | − 4.930 | − 3.427 | |
RPBE | 1.496 | − 4.755 | − 3.259 | |
Bop | 1.490 | − 4.513 | − 3.023 | |
BLYP | 1.483 | − 4.592 | − 3.109 | |
B3LYP | 2.442 | − 5.157 | − 2.715 |