Electronic, Optical And Charge Transport Properties Of D-Pi-A-Pi-D Type Naphthalene-Based Derivatives

A luminescent donor-pi-bridge-acceptor-pi-bridge-donor (D-pi-A-pi-D) type naphthalene-based derivative and its "CH"/N substituted derivatives have been designed and their electronic, optical, and charge transport properties were investigated using quantum chemical approaches. Our calculations have shown that changes in molecular structure lead to modifications in the electronic structure, resulting in a modulation of the electronic bandgap and hence of the optical properties. Remarkably, the calculated emission spectra can nearly cover the full UV-Vis spectrum (from 447.7 to 743.1 nm). Also, large Stokes shifts were observed, ranging from 106.1 to 222.4 rim, resulting from a more planar conformation of the excited state between the two adjacent units in the molecular backbone relative to the ground state. Calculated results also showed that the designed compounds could be used as hole transport materials in organic light-emitting diodes.