Electro-optical properties of bowl-like B36 cluster doped with the first row transition metals: A DFT insight

The electronic and nonlinear optical properties of first row transition metals (TM)-doped bowl-shaped B₃₆ nanosheet were explored using DFT calculations. The transition metals (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) were doped at both convex and concave sides of B₃₆ sheet. The spin polarized DFT study reveals that the most stable spin state monotonically increases to sextet for Mn-doped B₃₆ and then decreases gradually to singlet for Zn-doped B₃₆. This trend is independent of doping position at convex or concave side. Some of these transition metal atoms can significantly lower the HOMO-LUMO gap up to 40% of the bare B₃₆ nanosheet. The first hyperpolarizability (${\beta }_0$) values are calculated. The greatest hyperpolarizability is observed for vanadium and zinc doping at the concave side. These values are 12 and 23 times greater than bare B₃₆. The hyperpolarizability of the Zn doped over concave side of B₃₆ nanosheet is quite remarkable (${\beta }_0$=1957.38 au). This study will inevitably stimulate further insights of the designing novel boron-based electro-optical nanomaterials.