Abstract
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 (β0) 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 (β0=1957.38 au). This study will inevitably stimulate further insights of the designing novel boron-based electro-optical nanomaterials.
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