Theoretical design of low bandgap donor–acceptor (D-A) monomers for polymer solar cells: DFT and TD-DFT study

Abstract

Endeavors have been made to construct new donor–acceptor (D-A) monomers utilizing 9 H-carbazole (CB) as electron donors and different electron acceptors. All estimations were finished using DFT and TD-DFT, and B3LYP level with a 6–311 G basis set in the gas and chloroform solvent. The impacts of the distinctive acceptors on the geometry of molecules and optoelectronic properties of these D-A monomers were discussed to dissect the connection connecting the molecular structures and the optoelectronic properties. Likewise, the HOMO – LUMO energies, atomic orbital densities are calculated theoretically. Notwithstanding the charge transfer measure between the carbazole electron donor unit and the electron acceptor one is upheld by breaking down the optical spectra of the acquired monomers and the restriction of involved HOMO and LUMO. The outcomes show that the D-A monomers, CB-ODP, CB-TDP, and CB-SDP, are acceptable for optoelectronic applications in organic solar cells like BHJ.

Donor−acceptor−donor (D-A-D) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach

“…The same calculation method as in our prior investigations [ 31 , 32 ] is used. The DFT approach of Becke’s three-parameter compound (B3LYP) [ 33–35 ] was employed in all of the neutral monomer studies in this work.…”