Triphenylamine based donor-acceptor-donor type small molecules for organic solar cells

Abstract

To ascertain geometry optimization, chemical reactivity, electronic absorption spectra, charge transport rate, transition density matrix (TDM), and density of states (DOS) properties, four novel Donor-Acceptor-Donor (D-A-D) type small molecules have been investigated through DFT and TD-SCF at selected hybrid CAM-B3LYP functional. Amongst all molecules,F2shows maximum λ value with chlorobenzene solvent (λmax = 526 nm) while F3 possess the lowest energy band gap (4.35 eV) and surpassed in exhibiting the best photovoltaic properties and conversion efficiency due to presence of strong electron-withdrawing acceptor moiety. Moreover, the results imply that the newly designed moieties (F1-F4) proved defter in executing low reorganization energies, low binding energies, higher dipole moment, and comparable frontier molecular orbitals regarding modelR. In conclusion designed molecule parameters were calculated using functional CAM-B3LYP/6-31G level of theory as a useful tactic in the quest for achieving good photovoltaic applications.