Amplifying the photovoltaic properties of azaBODIPY core based small molecules by terminal acceptors modification for high performance organic solar cells: A DFT approach

Molecular engineering of azaBODIPY based molecule was done to construct four novel small photoactive materials (SM1-SM4) by varying terminal thiophene spaced acceptors for theoretical investigation of photovoltaic properties. In the present study, DFT and TD-DFT methods using B3LYP functionalwith a basis set of 6-31G were employed to systematically evaluate wavelength, determine parameters (absorption values, first excitonic energy, LHE), charge transfer elements (fill factor FF, open circuit voltage Voc), reactivity descriptors (IP and EA) and electronic processes (FMO, DOS, TDM) of modelled molecules (SM1-SM4). All studied molecules showed intense optical absorption in the visible region (710-751 nm), strong light harvesting capability, clearly assigned HOMO-LUMO placement, and lessened exciton binding energies due to highly electron withdrawing acceptor moieties. Greater dipole moment in solution phase than in the gas phase as compared to gaseous medium indicated that these small molecules possessed good solubility in Benzonitrile solvent.The internal reorganization energy values of novel molecules suggested their reliability as efficient hole transport materials. Additionally, results interpreted through analysis of values of Voc (with PTB7-Th), and FF, anticipated an escalation of power conversion efficiency. Among all considered molecules, SM2 and SM3 emerged as promising photovoltaic materials owing to their significant optical properties, reduced band gaps, rapid exciton dissociation, and high estimated PCE. Conclusively, these supportive outcomes favor the structural amendment of small molecules through effective terminal acceptor entities which could enhance the efficiency of photovoltaic materials.