Electronic and nonlinear optical features of first row transition metals-decorated all-boron B40 fullerene: A promising route to remarkable electro-optical response

[Display omitted] •DFT study of the electro-optical features of TM@B40.•Transition metals decoration narrows the HOMO-LUMO energy gap and work function.•Hyperpolarizability values increase for TM@B40 systems. The newly found B40 is the first experimentally observed all-boron fullerene. The electronic (energy gap and work function) as well as electrical properties (first hyperpolarizabilities) of first row transition metals decorated B40 fullerene were explored using DFT calculations. The transition metals are decorated above the hexagonal and heptagonal rings of B40 fullerene. The findings demonstrate that transition metals can remarkably decrease the HOMO-LUMO energy gap and work function values. The obtained interaction energy values indicate that the transition metals interaction with heptagonal ring is much stronger than hexagonal one. The greatest amount of first hyperpolarizability (β0) belongs to the interaction cobalt metal with heptagonal ring of B40 withβ0 = 1.35 × 105 au. The conventional two-level model through TD-DFT calculations is considered to get better insights into how transition metals decoration influences on the first hyperpolarizability of B40 fullerene.