Transition Metal Doped Boron Nitride Nanocages as High Performance Nonlinear Optical Materials: A DFT Study

Understanding the second and third order nonlinear optical responses of M@b66/64Al12N12: a comprehensive DFT and TD-DFT study

“…This effect is often observed when a metal atom (such as alkali metals, transition metals, alkaline earth metals and superalkalis) is doped into various structures (mostly the nanocages). [32][33][34] In recent years, significant efforts have been devoted to the study of hybrid or heterofullerene structures of group II-VI and III-V (Al 12 N 12 , Al 12 P 12 , Al 12 N 12 , B 12 N 12 , etc.) due to their extraordinary physicochemical properties, which include chemical stability, high thermal conductivity, wide energy gap and resistance to oxidation.…”

“…39,40 On the other hand, Gilani et al conducted exohedral and endohedral doping of copper on Al 12 N 12 nanocages and concluded that Cu@r 6 Al 12 N 12 exhibited higher nonlinear optical responses compared to Cu@b 66 , Cu@b 64 and Cu@endo 41 (r 4 means above the center of a 4-atom ring). According to Arshad et al, 34,42 the exohedral doping of first-row transition metals at various sites (@: b 64 , b 66 , r 6 , and r 4 ) on the Al 12 N 12 and B 12 N 12 nanocage resulted in the highest NLO response, with Cu@r 6 Al 12 N 12 showing the most significant first hyperpolarizability (b 66 signifies a bond shared between two hexagonal rings). Additionally, it was shown that the r 4 Al 12 N 12 structure is thermodynamically less stable than b 64 Al 12 N 12 .…”