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Influence of silicon atoms on the π‐conjugation in electroluminescent polymers
Author(s) -
Pohl Anna,
Brédas JeanLuc
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:2<437::aid-qua14>3.0.co;2-5
Subject(s) - electroluminescence , silicon , polymer , materials science , diode , band gap , phenylene , hamiltonian (control theory) , valence (chemistry) , optoelectronics , molecular physics , atomic physics , chemistry , layer (electronics) , nanotechnology , physics , organic chemistry , composite material , mathematical optimization , mathematics
By means of the valence effective Hamiltonian (VEH) method, we calculated the electronic structure for a polymer containing poly( para ‐phenylene vinylene) (PPV) and dimethoxy‐poly( para ‐phenylene) (PPP) units as well as silicon atoms used as spacers. The equilibrium geometry was obtained by an AM1 calculation. We obtained a band gap of 3.2 eV, which corresponds to emittance in the blue part of the spectrum. This polymer is used as the active layer in light‐emitting diodes. © 1997 John Wiley & Sons, Inc.