Non-linear optical properties of oxisulflower through density functional theory study

The development of efficient nonlinear optical materials is a leading-edge area of research, driven by the necessity of materials beneficial in optoelectronics and electronic applications. To address this, we explore the potential of superhalogen adsorbed oxisulflower as efficient non-linear optical (NLO) materials using computational design strategy within the framework of density functional theory (DFT). Specifically, we investigate the adsorption of BF₄ superhalogen on oxisulflower and identify ten isomers with promising NLO properties. The stability of all the adsorbed systems is predicted through binding energy. BF₄ adsorbed oxisulflower has been seen to bring substantial changes in dipole moment, polarizability and first order hyperpolarizability of oxisulflower derivative. Overall, the theoretical investigation of non-linear optical properties on superhalogen adsorbed oxisulflower may be useful for future non-linear optical materials.