Intermolecular hydrogen bond and π-π stacking improve electron mobility of phenanthroline-based electron-transporting materials

A series of new ETMs are theoretically designed by introducing phthalimide or naphthalimide groups into the phenanthroline based on the experimentally ETM fl-BNPhen. The electronic and electron transport properties are investigated through Quantum-chemical calculations. Results show that the new ETMs exhibit much better than fl-BNPhen due to the excellent electron transport properties, transparency and solubility. Since the extra inter-molecular hydrogen bond and pi-pi stacking in molecular stacking models, the electron mobility of all new ETMs is three orders of magnitude higher than that of fl-BNPhen facilitating electron transport effectively. Additionally, the y-positions of the imide in the phthalimide or naphthalimide groups are more conducive to electron trans-port, which leads to higher electron mobility compared with a and fl-positions. These novel electron transporting molecules may provide a useful design strategy for efficient ETMs and be applied in devices such as organic OLEDs and solar cells.