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Table 3 The energy gaps of isolated DIP molecule using various Exc functional

From: Structure-dependent optoelectronic properties of perylene, di-indenoperylene (DIP) isolated molecule and DIP molecular crystal

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