Molecular Construction Using (C₃N₃O₃)^3– Anions: Analysis and Prospect for Inorganic Metal Cyanurates Nonlinear Optical Materials

Abstract

Molecular construction using good optically active microscopic units is vital to efficiently explore good nonlinear optical (NLO) materials, a type of important optoelectronic functional materials. In this work, we highlight the planar (C3N3O3)3– anion, the main fundamental building block in inorganic metal cyanurates, as an outstanding candidate of building blocks for NLO materials. Several noncentrosymmetric metal cyanurates containing the (C3N3O3)3– groups are studied by the first-principles calculations for the first time. It is shown that these materials possess wide band gaps (Eg > 5.5 eV), high SHG coefficients (d22 > 2 × BBO), and large birefringence values (Δn > 0.1) and thus have good potentials in the ultraviolet NLO applications. Moreover, the key role of the (C3N3O3)3– groups to the good NLO performance in the cyanurates is elucidated. On the basis of the first-principles analysis, some possible searching directions of good NLO materials containing (C3N3O3)3– groups are proposed.