Abstract
The global need for renewable sources of energy has compelled researchers to explore new sources and improve the efficiency of the existing technologies. Solar energy is considered to be one of the best options to resolve climate and energy crises because of its long-term stability and pollution free energy production. Herein, we have synthesized a small acceptor compound (
TPDR
) and have utilized for rational designing of non-fullerene chromophores (
TPD1
–
TPD6
) using end-capped manipulation in A2–A1–D–A1–A2 configuration. The quantum chemical study (DFT/TD-DFT) was used to characterize the effect of end group redistribution through frontier molecular orbital (FMO), optical absorption, reorganization energy, open circuit voltage (
Voc
), photovoltaic properties and intermolecular charge transfer for the designed compounds. FMO data exhibited that
TPD5
had the least ΔE (1.71 eV) with highest maximum absorption (
λ
max
) among all compounds due to the four cyano groups as the end-capped acceptor moieties. The reorganization energies of
TPD1
–
TPD6
hinted at credible electron transportation due to the lower values of
λ
e
than
λ
h
. Furthermore, open circuit voltage (
Voc
) values showed similar amplitude for all compounds including parent chromophore, except
TPD4
and
TPD5
compounds. These designed compounds with unique end group acceptors have the potential to be used as novel fabrication materials for energy devices.