Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers

Abstract

To develop highly efficient NLO materials for optoelectronic applications, theoretically, superhalogen-doped sulflower and selenosulflower were studied. The DFT/B3LYP-D3/6–311++G(2d,2p) basis set is used to complete the inquiry. The NLO properties of these complexes were assessed using, vertical ionization energy, and Electron Density Difference Map (EDDM) methods. The EDDM results reveal the electron transfer from sulflower to superhalogens leads to a donor–acceptor mechanism, which enhances hyperpolarizability. Superhalogen-doped sulflowers exhibit more prominent NLO properties than the undoped ligands, including static and dynamic NLO characteristics. This enhancement is due to the distortion of centrosymmetry and charge transfer between the sulflower and the doped superhalogen.