Nonfullerene Near-Infrared Sensitive Acceptors "Octacyclic Naphtho[1,2-:5,6-] Dithiophene Core" for Organic Solar Cell Applications: Molecular Engineering.

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 (). 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.