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Oxyhalides: Prospecting Ore for Optical Functional Materials with Large Laser Damage Thresholds


As a significant category of optical functional materials, nonlinear optical (NLO) materials play a key role in the laser field, and exploring and screening the potential NLO candidate materials is crucial for material design. The main challenge for exploring NLO materials is how to balance the contradiction among the NLO quality factors in one compound: band gaps (laser damage thresholds), birefringences, second harmonic generation (SHG) responses and infrared-cutoff edges (specially for infrared range). In this research work, a series of oxyhalide materials which have superiorities over chalcogenides in open system growth conditions are studied theoretically and experimentally. Combining experimental measurement and first-principles calculation, we find that bismuth oxyhalides can achieve wide IR absorption edges extending the important atmospheric window (8-14 μm), relatively large band gap (2-4 eV) and large laser damage threshold. Inversely, alkaline-metal oxyhalides can reach the deep ultraviolet (UV) region with the cutoff edges shorter than 200 nm. The oxyhalides with comparable SHG intensities with the UV benchmark KH2PO4 and IR application benchmark crystal AgGaS2 are analyzed, and it shows that enhancing the intensity of NLO activity and densities of active units is one way to enlarge SHG responses. The NLO phenomenon is exemplified in bismuth-oxyhalides since large orbital hybridization interactions of (O-p, Bi-sp) are induced by the stereochemical activity of lone pairs. Besides, owing to the anisotropy distribution of electronic density, bismuth oxyhalides exhibit suitable birefringence meeting the phase matching conditions. And especially, BiOCl owns a large birefringence (> 0.2), which is a potential birefringence material. It also reveals that the criticism for the NLO quality factors can be met by controlling metal cation, halide ion, and the ration of metal and oxygen. The balance among NLO quality factors (band gaps, SHG effects, birefringences) proves that oxyhalides are compelling and promising candidates with large laser damage threshold in the potential application of the nonlinear optical field.

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Publication details

The article was received on 25 Oct 2017, accepted on 10 Jan 2018 and first published on 11 Jan 2018

Article type: Paper
DOI: 10.1039/C7TC04857B
Citation: J. Mater. Chem. C, 2018, Accepted Manuscript
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    Oxyhalides: Prospecting Ore for Optical Functional Materials with Large Laser Damage Thresholds

    Z. Yang, C. Hu, M. Mutailipu, Y. Sun, K. Wu, M. Zhang and S. Pan, J. Mater. Chem. C, 2018, Accepted Manuscript , DOI: 10.1039/C7TC04857B

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