Impact of end capped modification on BT-CIC molecule for high-performance photovoltaic attributes: a DFT approach

With the aim of utilizing structural modeling techniques to design efficient organic solar cells, a quantum chemical density functional theory (DFT) and its time-dependent DFT (TD-DFT) study have been carried out for the examination of the photovoltaic properties of four BT-ClC-based novel non-fullerene acceptor (NFA) molecules. The designed entities (BT1-BT4) have an A-π-D-π-A configuration with seven fused ring-based BDT central core and newly substituted peripheral acceptor moieties. The optical parameters (absorption maxima, light-harvesting efficiency, first excitation energies, and dipole moments), electronic properties (frontier molecular orbitals, density of states, and molecular electrostatic potential), and charge transfer characteristics (open-circuit voltage, transition density matrix, and fill factor) of the investigated molecules were evaluated using the selected B3LYP/6-31G (d,p) level of theory. The systematic computational analysis reveals that under the influence of terminal acceptor groups, there is an augmentation in the absorption range, and reduction in the band gap values. The electron withdrawing effect of acceptor moieties is evident from the electronic density distribution on the HOMO-LUMO orbitals, along with the density of state (DOS) graphs. Transition density matrix (TDM) analyses reveal consistent charge transfer in the newly devised entities. Reorganization energies computed for electron and hole are significantly lower than the reference, making the transfer of charge carriers efficient. Open-circuit voltage (V_oc) of reported acceptor entities, theoretically computed with PTB7-Th donor, revealed maximum output. Furthermore, the estimated fill factor (FF) of the investigated molecules predicted an increase in power conversion efficiencies. Consequently, all the computed parameters favor the applicability of our designed molecules in the field of organic photovoltaics by virtue of their excellent charge mobilities, increased absorption maximum values, and reduced band gaps.