Pm. Viruela et al., INFLUENCE OF NITROGEN SUBSTITUTION ON THE ELECTRONIC BAND-STRUCTURE OF POLY(PERI-NAPHTHALENE), Synthetic metals, 69(1-3), 1995, pp. 705-706
The electronic valence band structure of PPDAN, a chemical modificatio
n of poly(peri-naphthalene) where the central two carbon atoms of each
naphthalene unit cell are substituted by nitrogen atoms, is theoretic
ally investigated using the nonempirical VEH method. VEH calculations
predict that PPDAN is a semiconductor with a small bandgap of 0.64 eV
when a planar D-2h structure is assumed for the unit cell. The bandgap
increases to 1.3 - 1.6 eV when the more stable C-2v and C-2h structur
es are used.