Abstract
Organic solar cells are green and cost-effective alternative to fulfill the energy requirements than conventional energy sources. Presently, five new molecules are fabricated by modifying the structure of recently synthesized benzothiadiazole core-based efficient acceptor molecule. The designed molecules are evaluated in silico for their usage as acceptor molecules in OSCs. Time dependent-density functional theory (TD-DFT) with basis set 6-31G(d,p) is applied for analyzing different parameters. The structural assembly of newly added π-spacers was found to be effective for better frontier molecular orbitals, energy gap, open circuit voltage, binding energy, and reorganization energy in designed molecules (A1-A5). The optimized molecule and polymer blend (A5\\PTB7-Th) showed suppressed intermolecular aggregation which leads to improving the efficiency of the optimized designed molecule A5. Overall, all the investigated molecules portrayed superior in silico efficiency as acceptor molecules and can be considered as good innovative alternatives in improving the efficiency of OSCs.
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