Nonlinear optical response of teetotum boron clusters

Abstract

Using density functional theory calculations, we design the novel materials with high nonlinear optical responses via linking the Li atom and Li3O superalkali to the [Rh2B18], [Ir2B18], [RhPdB18]+, [IrPtB18]+, [Pd2B18] 2+, and [Pt2B18] 2+ teetotum boron clusters. Our results reveal that the first static hyperpolarizability of the Li3O@M2B18, as a microscopic criterion of the nonlinear optical materials, are higher than the Li@M2B18 materials due to the higher electron-donating ability of the Li3O compared to the Li atom. Besides, the hyperpolarizability of the designed materials significantly increases along with the imposed external electric fields, representing that the nonlinear optical responses of the considered materials can be enhanced by applying the electric files parallel to the charge transfer direction. © 2021 Elsevier B.V.