Theoretical studies on structures and nonlinear optical properties of alkali doped electrides B 12 N 12 –M (M = Li, Na, K)

The structures and nonlinear optical properties of a novel class of alkali metals doped electrides B 12 N 12 –M (M = Li, Na, K) were investigated by ab initio quantum chemistry method. The doping of alkali atoms was found to narrow the energy gap values of B 12 N 12 in the range 3.96–6.70 eV. Furthermore, these alkali metals doped compounds with diffuse excess electron exhibited significantly large first hyperpolarizabilities ( β 0 ) as follows: 5571–9157 au for B 12 N 12 –Li, 1537–18,889 au for B 12 N 12 –Na, and 2803–11,396 au for B 12 N 12 –K. Clearly, doping of the alkali atoms could dramatically increase the β 0 value of B 12 N 12 ( β 0  = 0). Furthermore, their transition energies (Δ E ) were also calculated. The results showed that these compounds had low Δ E values in the range 1.407–2.363 eV, which was attributed to large β 0 values of alkali metals doped B 12 N 12 nanocage. © 2016 Wiley Periodicals, Inc.