Jump to main content
Jump to site search


The Functionality of Tetrahedral Units in Fluoroxoiodates: Fluorine-Modulating effects in Iodates with Lone Pair Electrons

Abstract

How to achieve a good balance between band gap and nonlinear optical (NLO) coefficient (dij) for new infrared (IR) NLO candidates is still a challenge. Introducing lone pair electrons in numerous NLO materials can enhance the second harmonic generation (SHG) effects and possibly enrich structural diversity, but lead to redshift of cut-off edge. Therefore, a modulation strategy is needed to balance the SHG effects and band gaps. In this work, the discrepancy of SHG responses of typical iodates AIO3 and fluoroxoiodates AIO2F2 (A = Na, K, Rb, Cs) was analyzed. The results show that the introduction of fluorine can modulate the effect of the stereochemical activity of lone pairs in iodates. Because of the different bonding behaviors between I-O and I-F, the fluoroiodates with IO2F2 exhibit the superiority in balancing the band gap and NLO response. Furthermore, by the real-space atomic cutting method, the main contribution to NLO performance in the iodates/fluoroiodates is the anionic groups with the lone pair. This work firstly demonstrates the expanding functionality of fluorooxo-tetrahedral units in influencing the lone pair effect, which can further guide the rational design of new NLO materials with balanced performances.

Back to tab navigation

Supplementary files

Article information


Submitted
08 Sep 2020
Accepted
09 Oct 2020
First published
09 Oct 2020

New J. Chem., 2020, Accepted Manuscript
Article type
Paper

The Functionality of Tetrahedral Units in Fluoroxoiodates: Fluorine-Modulating effects in Iodates with Lone Pair Electrons

H. Zeng, Q. Jing and J. Zhang, New J. Chem., 2020, Accepted Manuscript , DOI: 10.1039/D0NJ04507A

Social activity

Search articles by author

Spotlight

Advertisements