Approach toward Low Energy Loss in Symmetrical Nonfullerene Acceptor Molecules Inspired by Insertion of Different π-Spacers for Developing Efficient Organic Solar Cells.

ABSTRACT: In this quantum approach, by adding bridge/π-spacer fragments between the donor and acceptor parts of a newly constructed DF-PCIC (A-D-A type) molecule, it is the aim to improve the photovoltaic characteristics of organic solar cells (OSCs). After π-spacer insertion into the reference molecule (DF-R), six new molecules (DF-M1 to DF-M6) were designed. The optoelectronic attributes of newly inspected molecules were theoretically calculated using MPW1PW91/6-31G(d,p) level of theory. All newly proposed molecules possessed a lower band gap (E_g), a higher value of absorption, lower reorganization energy, greater dipole moment, and lower energies of excitations than the DF-R molecule. The frontier molecular orbital study proclaimed that the DF-M1</

SUBMITTER: Rehman FU 

PROVIDER: S-EPMC10666235 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature