Exploration of the synergistic effect of chrysene-based core and benzothiophene acceptors on photovoltaic properties of organic solar cells.

ABSTRACT: To improve the efficacy of organic solar cells (OSCs), novel small acceptor molecules (CTD1-CTD7) were designed by modification at the terminal acceptors of reference compound CTR. The optoelectronic properties of the investigated compounds (CTD1-CTD7) were accomplished by employing density functional theory (DFT) in combination with time-dependent density functional theory (TD-DFT). The M06 functional along with a 6-311G(d,p) basis set was utilized for calculating various parameters such as: frontier molecular orbitals (FMO), absorption maxima (λ_max), binding energy (E_b), transition density matrix (TDM), density of states (DOS), and open circuit voltage (V_oc) of entitled chromophores. A red shift in the absorption spectra of all designed chromophores (CTD1

SUBMITTER: Shafiq I 

PROVIDER: S-EPMC11219797 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature