Theoretical modeling of Ring-Locked S-shaped acceptor molecules for
High-Performance Organic Solar Cells
Abstract
The introduction of a bridge element to covalently ring-lock the
neighboring aryl or heteroaryl groups connected by a single bond has led
to a variety of fascinating multifused ladder-type structures. Here, we
have designed a new series of 2H-pyran containing tetracyclic
dithienocyclopentapyran compounds (MMA1 to MMA3). Long conjugation at
end-capped of designed systems enhances the power conversion
efficiencies of non-fullerene-containing organic solar cells. Different
geometric parameters of designed systems have been examined through
density functional theory and time-dependent density function theory.
Designed molecules expressed high absorption maxima values with a
reduced energy bandgap. Open circuit voltage along with transition
density matrix analysis recommended that charge transfer occurs from
lower energy orbitals to higher energy orbitals. Reorganization energy
analysis also suggested high charge mobility occurs from donor polymer
to acceptor molecules. Results of all parameters advocated that designed
molecules are potential candidates for high-performance organic solar
cells.