Issue 20, 2023

A0.5H2C6N7O3·4H2O (A = Ca2+, Sr2+) iso-cyamelurates with ultra-large π-conjugated group and excellent nonlinear optical properties

Abstract

Nonlinear optical (NLO) crystals are the core components of high-performance coherent sources. Their properties can be modulated and improved by molecular design of constituent functional motifs. In this study, inspired by a classical π-conjugated borate group (B3O6)3−, we discovered a π-conjugated isocyamelurate [H2C6N7O3] anion with colossal π-conjugated orbitals, thus giving ultra-strong anisotropic first-order polarizability and ultralarge second-order susceptibility. Two new alkaline-earth metal isocyamelurates, namely, Ca0.5H2C6N7O3·4H2O (I) and Sr0.5H2C6N7O3·4H2O (II), were successfully synthesized by a facile aqueous solution method. Both I and II show excellent nonlinear optical properties, including wide band gap (>4.05 eV), large birefringence (Δn ∼ 0.24), and a strong second order harmonic generation response (>5 × KDP). Moreover, I and II exhibit a broadband ultraviolet photoluminescence around 400 nm, which indicate that they are potential multifunctional optical materials with photon-emission and photon-conversion properties. The first-principles calculations reveal that the (H2C6N7O3) anionic group plays a dominant role in optimizing and enhancing the optical performance of the crystals. This study confirms that there are plenty of opportunities for (iso)-cyamelurates in designing functional crystals with superior properties.

Graphical abstract: A0.5H2C6N7O3·4H2O (A = Ca2+, Sr2+) iso-cyamelurates with ultra-large π-conjugated group and excellent nonlinear optical properties

Supplementary files

Article information

Article type
Research Article
Submitted
05 Jul 2023
Accepted
19 Aug 2023
First published
21 Aug 2023

Inorg. Chem. Front., 2023,10, 5979-5985

A0.5H2C6N7O3·4H2O (A = Ca2+, Sr2+) iso-cyamelurates with ultra-large π-conjugated group and excellent nonlinear optical properties

X. Du, F. Wang, F. Liang, Z. Hu, Y. Wu and X. Zhang, Inorg. Chem. Front., 2023, 10, 5979 DOI: 10.1039/D3QI01251D

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