Nonfullerene Near-Infrared Sensitive Acceptors “Octacyclic Naphtho[1,2-b:5,6-b] Dithiophene Core” for Organic Solar Cell Applications: In Silico Molecular Engineering

[Image: see text] End-capped modification is an efficient approach for enhancing the power conversion efficiency of organic solar cells (OSCs). Herein, five novel acceptor molecules have been designed by end-capper modification of the recently synthesized molecule NTIC (R). Different geometric and photovoltaic properties like frontier molecular orbital analysis, absorption maximum, transition density matrix analysis, reorganizational energy, binding energy, oscillator strength, energy of excitation, and charge transfer analysis of designed and reference molecules have been computed by employing density functional theory and time-dependent density functional theory. Designed molecules expressed a narrow energy band gap (E(g)) with red-shifting in the absorption spectrum. Additionally, low excitation and binding energies are also noted in designed molecules. Excellent values of hole and electron reorganizational energies suggested that designed molecules are effective contributors to the development of the active layer of the organic solar cells. Further, a complex study is also performed for evaluation of charge transfer between the acceptor molecule and the donor polymer. Results of all analyses recommended that designed molecules are effective candidates for high-performance organic solar cell applications.