Xinjiang Physical and Chemical Institute of beryllium non-layered habits of deep ultraviolet nonlinear optical crystals progress

To explore the deep ultraviolet (<200 nm) nonlinear optical crystal that meets the contradictory performance of "deep ultraviolet (UV) -frequency doubling effect-large birefringence" is the key challenge that needs to be overcome urgently in this field. It is an effective way to break through deep UV crystals through the study of the relationship between the material structure and performance, establishing the functional primitive database, exploring the microscopic mechanism of the equilibrium control performance, screening and introducing new functional groups to balance the contradictory comprehensive quality factor.

According to the above ideas, Pan Shi-Lie's research team at the New Photoelectronic Functional Materials Laboratory, Xinjiang Institute of Physics and Chemistry, Chinese Academy of Sciences conducted a systematic study. The structure and performance database of typical borate crystal materials was established. The reasons for the mutual restraint between the properties of borate crystals were analyzed. A new material design strategy was proposed. This strategy screened a class of [BOF] functional groups: (BO3F) 4 -, (BO2F2) 3- and (BOF3) 2- by introducing a material-based simulation approach. It is found that the introduction of F- ion increases the anisotropy of [BOF] groups, increases the birefringence of the material, and achieves a large bandgap while avoiding the lamellar growth habit. The researchers selected four fluoroborate compounds, which were theoretically simulated by the first principle and their structures, linearity and nonlinear optical properties were evaluated. The feasibility of Li2B6O9F2 (LBOF) was validated by the proposed method. The band gap of LBOF was estimated to be 8.05 eV by HSE06 hybrid functional analysis. The corresponding UV cutoff edge was 155 nm. The theoretical calculated birefringence value was 0.07@1064 nm and the shortest phase matching wavelength was 192 nm. And the experiment proves the superiority of Li2B6O9F2 as a deep ultraviolet nonlinear optical crystal: the double frequency output of 266nm can be achieved, and the doubling frequency effect is up to 0.3 times BBO, which is a promising deep ultraviolet non-linear optical crystal.

This research project for the first time put forward a design strategy of obtaining larger birefringence and keeping the low UV cut-off edge and large frequency multiplication effect by cutting the three-dimensional network structure by BF, successfully screening a group of functional groups with excellent comprehensive quality factor, The verification study was conducted to screen out the nonlinear optical materials with important applications in the deep UV band. This work achieved the effective preparation of materials through database establishment - functional element screening - material design - material preparation and provided a new idea for the design of functional materials.

Related research findings are published in the article "Very Important Paper (VIP)" in Angew. Chem. Int. Ed. 2017, 56, 3916 3919.

Published online publication of the above-mentioned pioneering findings, a short time that led to the United States Newsweek Chemical & Engineering News (C & EN) attach great importance. US Newsweek magazine first time named Nonlinear opticallaser materialavoids beryllium ("Non-beryllium Nonlinear Optical Crystal Materials") as a topic, with Science Concentrates commenting on the research.

The research work has been the strong support of the Fund Commission, Ministry of Science and Technology, Chinese Academy of Sciences, Ministry of Education and other units.

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