Theoretical investigation of fused N-methyl-dithieno-pyrrole derivatives in the context of acceptor-donor-acceptor approach.

ABSTRACT: In this work we have theoretically investigated the optoelectronic properties of a series of acceptor-donor-acceptor type molecules by employing density functional theory formalism. We have used 1,1-dicyano-methylene-3-indanone as the acceptor unit and a fused N-methyl-dithieno-pyrrole as the donor unit. We have calculated the values of dihedral angle, inter-ring bond length, bond length alteration parameters, HOMO-LUMO gap, ionization potential, electron affinity, partial density of states, reorganization energies for holes and electrons, charge transfer rate for holes and electrons of the seven types of compounds designed via molecular engineering. Calculated IP and EA values manifest that PBDB-C2 shows excellent charge transportation compared to others. Absorption spectra

SUBMITTER: Chutia T 

PROVIDER: S-EPMC9096627 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature