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Table 4 The energy gaps of DIP molecular crystal 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 1.366 − 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