Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells.

ABSTRACT: Modifying the central core is a very efficient strategy to boost the performance of non-fullerene acceptors. Herein five non-fullerene acceptors (M1-M5) of A-D-D'-D-A type were designed by substituting the central acceptor core of the reference (A-D-A'-D-A type) with different strongly conjugated and electron donating cores (D') to enhance the photovoltaic attributes of OSCs. All the newly designed molecules were analyzed through quantum mechanical simulations to compute their optoelectronic, geometrical, and photovoltaic parameters and compare them to the reference. Theoretical simulations of all the structures were carried out through different functionals with a carefully selected 6-31G(d,p) basis set. Absorption spectra, charge mobility, dynamics of excitons, distribution pattern of el

SUBMITTER: Zahoor A 

PROVIDER: S-EPMC9951189 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature