Computational Evaluation of Tetracyano‐p‐quinodimethane TCNQ Based Derivatives as Non‐Fullerene Acceptors for Organic Solar Cells

ABSTRACT This study investigates the potential use of naturally occurring TCNQ and its derivatives as non‐fullerene acceptors (NFAs) in organic solar cells (OSCs). The density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) calculations at the B3LYP/6–311G (d,p) levels are employed to analyze the electronic structures and optical behaviors of these compounds. The optoelectronic properties of these molecules in chloroform are investigated. Electronic properties, including the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, electronic bandgap ( E g ), quantum chemical parameter, excitation energy ( E x ), maximum wavelength ( λ max ), oscillator strength (ƒ), binding energy ( E b ), open‐circuit voltage ( V oc ) and fill factor ( FF ) of the understudy molecules are calculated. Results indicated that the modification in TCNQ reduces the E g , increasing the λ max and the values of V oc and FF , especially for TCNQ11, which has V oc 1.459 V and FF 91.20 % when combined with donor polymer (DP) P3HT. These promising results underscore the potential of our studied molecules for efficient application in organic solar cells and their significant contribution to the advancement of photovoltaic technology.