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.
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