Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties

Abstract We have proposed the structures of three 1,3,5-triazine-2,4-diamine analogs and subjected them to density functional theory (DFT) calculations and molecular dynamics (MD) simulations to assess their potential for applications in the area of organic electronics. Calculations encompassed reorganization energies, charge transfer rates, charge mobilities and selected nonlinear and photovoltaic properties. The potential applicability of the thermally activated delayed fluorescence (TADF) mechanism was also investigated, through calculations of the energy difference between the first singlet and triplet excited states ( Δ E ST ). The molecule with acridone moieties exhibits the most representative hole mobility, comparable even to pentacene molecule, and Δ E ST lower than 0.37 eV.