Year: 2026
Type: preprint
Abstract: Ground and excited-state properties of a large number of possible donor-acceptor (D-A) monomer units with applications as photoactive polymers in organic photovoltaics (OPVs) were computed at the density functional theory (DFT) and time-dependent DFT (TDDFT) levels. The D-A monomers were constructed from a set of building blocks with donor and acceptor character. Their optoelectronic properties were compared with those of the DA monomer unit of the D18 photoactive polymer to assess their potential performance in OPVs. Based on a set of computed excited-state descriptors, we identify D-A combinations that are expected to have a narrow optical gap, strong absorption, and delocalized excitons favorable to charge separation and hole mobility.
Source: ChemRxiv
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7204929166