Electron Transport and Optical Properties of Pyrene derivatives for OLED Applications: A DFT Approach

Abstract

The charge transport properties of aminopyrene (APy) and pyrene acetic acid (PAA) are investigated using the B3LYP/6-31++G(d,p) level of theory. The charge distributions of the systems are analyzed using the natural population analysis (NPA) and the plot of molecular electrostatic potential (MEP). Reorganization energy calculation is carried out to identify the charge transport behavior of the molecules under study. The energy level diagram and electrophilicity index identifies APy as the better system and its mobility computations are also performed. The energy level alignment, fluorescence behavior and mobility of charges suggest the application of APy in the design of electron transport layer (ETL) in blue OLED devices.