A New Nonlinear Optical Material with N(CN)2− Anion

Discovering new functional genes and developing high-performance materials are the goals being pursued by scientists. In this work, we successfully obtained a second-order nonlinear optical (NLO) material via the aqueous solution method, Y[N(CN)2 ]4 [NH(C2 H5 )3 ] ⋅ 3H2 O, which is the first NLO material with the anionic group N(CN)2- . Remarkably, this material is not only strongly NLO-active at 1064 nm with a response of about 2.8 × KH2 PO4 , but also possesses a short UV absorption edge of 250 nm. In-depth first-principles calculations illustrate well that the optical properties are mainly from the strong interaction of N, C and Y atoms. This result indicates that the N(CN)2- anion may be a new NLO functional gene. This work enriches the diversity of NLO functional genes and materials.