Exploration of linear and third-order nonlinear optical properties for donor-π-linker-acceptor chromophores derived from ATT-2 based non-fullerene molecule.

In the current study, seven non-fullerene compounds abbreviated as ATTD2-ATTD8 were designed through structural tailoring and their nonlinear optical (NLO) properties were reported. The objective of this study was to explore the potential for newly configured D-π-A type non-fullerene-based compounds. Quantum chemical methods were adopted and revealed the molecules as highly efficient materials with favorable NLO characteristics for use in optoelectronic devices.