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(C 2 H 5 ) 3 ]∙3H 2 O, which is the first NLO material with anionic group N(CN) 2 - . Remarkably, this material not only is strongly NLO-active at 1064 nm with a response of about 2.8 × KH 2 PO 4 , but also possesses a short UV absorption edge of 250 nm. In-depth first-principles calculations well illustrate 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.