Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications.

Organic solar cells (OSCs) with bulk heterojunction (BHJ) structures consisting of electron-donor and electron-acceptor materials have achieved impressive progress over the past decade, demonstrating their great potential in practical applications. In this study, we have designed five fullerene-free acceptor-based molecules containing indaceno-dithiophene as a central core moiety. We studied the optoelectronic features of these newly architecture molecules by using DFT and TD-DFT approaches. For the investigation of the optoelectronic characteristics of the reference and newly designed molecules, we performed different parameters including FMO's, absorption maxima, excitation energy, transition density matrix (TDM) along with binding energy, dipole moment, the partial density of states, charge mobility, and charge transfer analysis. Among all engineered molecules, SK1 has proven to be the most efficient solar cell due to its promising optoelectronic and photovoltaic properties. SK1 reveals smaller band-gap (Egap = 1.959 eV) and lesser λh (0.0070 eV) and λe (0.0051 eV). SK1 illustrated comparable binding energy value (0.33 eV) and lowest excitation energy (1.62 eV) which will lead to improved power conversion efficiency values. The SK1 molecule demonstrated the highest λmax value (764 nm) in the solvent phase which could lead to redshift absorption for achieving the high efficiency of OSCs. This molecular modeling approves that the best working efficiency of organic solar devices can be achieved by terminal group modifications due to their promising photovoltaic and optoelectronic properties. It is evident from the current analysis that all the theoretically fabricated molecules (SK1-SK5) are fabulous and highly suggested to experimental workers for their synthesis and advancement of these highly competent solar devices in the future.