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

摘要

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 (E-g > 5.5 eV), high SHG coefficients (d(22) > 2 x BBO), and large birefringence values (Delta n > 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.