Theoretical study of the optical and charge transport properties of π-conjugated three-coordinate organoboron compounds as organic light-emitting diodes materials

Abstract

A series of π-conjugated three-coordinate organoboron compounds has been designed as luminescent and charge transport materials for organic light-emitting diodes (OLEDs). Their optical, electronic, and charge transport properties have been explored with theoretical method. The frontier molecular orbital (FMOs) analysis has turned out that the vertical electronic transitions of absorption and emission are characterized as intramolecular charge transfer (ICT). The optical, electronic, and charge transport properties of the designed compounds are affected by the introduction of different conjugate π-bridges. Our results suggest that the designed compounds can serve as luminescent materials for OLEDs. In addition, the predicted mobility indicates that some designed compounds are expected to be promising candidates for hole or electron transport materials for OLEDs.