Regulating Guanidinium-Based Hybrid Materials for Ultraviolet Nonlinear Optical Applications by Hybrid Strength and Hybrid Pattern

Combining the advantages of organic and inorganic motifs, organic-inorganic hybrid materials can exhibit excellent nonlinear optical (NLO) performance. In this article, through systematic first-principles modeling and simulations, we investigated the NLO performance of an organic planar conjugated guanidinium cation [C(NH2)(3)(+), guanidinium (GU)] and its hybrid materials with various inorganic anionic groups. It is demonstrated that GU-based hybrid materials are excellent candidates for ultraviolet (UV) NLO conversion, especially for the important 266 nm laser output in the solar-blind region, because of their wide UV transparency, strong second harmonic generation (SHG) effect, and large optical birefringence. Moreover, the UV NLO performance can be regulated by the hybrid strength and/or hybrid pattern between the GU cations and different kinds of inorganic anionic groups, which would help to explore new UV NLO materials in the hybrid material system.

Automated summary

Through systematic modeling and simulations, it has been demonstrated that organic-inorganic hybrid materials based on guanidinium cations exhibit excellent UV NLO conversion performance, especially for the 266 nm laser output. The UV NLO performance of these materials can be regulated by the hybrid strength and pattern between the guanidinium cations and different inorganic anionic groups, providing potential for exploring new UV NLO materials in the hybrid material system.