Theoretical investigations into optical and charge transfer properties of donor-acceptor 1,8-naphthalimide derivatives as possible organic light-emitting materials

•A series of naphthalimide-substituted fluorene derivatives is investigated.•Optical and electronic properties are affected by the substituent groups.•The vertical electronic transitions are characterized as intramolecular charge transfer.•The compounds under investigation are promising luminescent materials for OLEDs.•All derivatives can be used as promising hole and/or transport materials for OLEDs.

A series of D–A naphthalimide-substituted fluorene derivatives have been designed to explore their optical, electronic, and charge transport properties as charge transport and/or luminescent materials for organic light-emitting diodes (OLEDs). The frontier molecular orbitals (FMOs) analysis turned out that the vertical electronic transitions of absorption and emission are characterized as intramolecular charge transfer (ICT). The calculated results show that their optical and electronic properties are affected by the substituent groups in fluorene moieties. Our results suggest that all selected candidates are promising as luminescent materials for OLEDs. In addition, all derivatives can be used as promising hole and electron transport materials while derivatives with dibenzothiophene fragment can be used as hole transport material only for OLEDs.

Graphical abstractA series of D–A naphthalimide-substituted fluorene derivatives have been investigated as charge transport and luminescent materials for OLEDs.Figure optionsDownload full-size imageDownload as PowerPoint slide