Progress in the prediction of fluorinated borate in Xinjiang Institute of Physics and Chemistry

[ Instrument Network Instrument Development ] The optimal structure search based on first-principles calculation provides an effective means for exploring new materials. In order to shorten the research and development cycle of material preparation, the research and development team of the new photoelectric functional crystal laboratory of Xinjiang Institute of Physics and Chemistry of the Chinese Academy of Sciences has established materials software development, material gene screening and prediction, material design, first-principles calculation and structure prediction to design preparation. Material Integration Research System.

Since the research and development team of the new photoelectric functional materials research institute has conducted research on the prediction of inorganic deep-UV nonlinear optical materials, it has achieved a series of results in the prediction and design of UV/deep ultraviolet and mid-far infrared nonlinear optical materials. Including the first case of phosphate α-YSc(PO4)2 (J. Am. Chem. Soc. 2018, 140, 10726) which has reached the preliminary evaluation requirements for deep ultraviolet nonlinear optical materials, and the calculation of phase matching wavelength is available. NaBeBO3 deep-UV nonlinear optical material in the deep ultraviolet region (Sci. Rep. 2016, 6, 34839), calculation of 152 nm deep ultraviolet nonlinear optical material γ-Be2BO3F with phase matching wavelength (Inorg. Chem. 2018, 57, 5716) The first case has a high thermal conductivity infrared nonlinear optical material NaGaS2 (Inorg. Chem. 2019, 58, 93) and the like.

Recently, the team proposed and demonstrated for the first time that the [BOxF4-x] group is a deep-UV dominant group, which can be constructed to facilitate the formation of large birefringence structures, while generating large frequency doubling effects and short UV cutoffs. side. Following this strategy, the researchers designed and synthesized a series of fluoroborate deep UV nonlinear optical materials with excellent properties, including NH4B4O6F, CsB4O6F, RbB4O6F, CsKB8O12F2, CsRbB8O12F2, MB5O7F3 (M=Ca, Sr). On this basis, the team further designed and assembled the [BOxF4-x] group, demonstrating the advantages of the microscopic group composed of [BOxF4-x] groups in balancing the "bandgap-multiplier effect-birefringence". In order to design and predict the nonlinear optical material of BaB2O3F2 (Chem. Mater. 2019, 31, 2807-2813), BaB2O3F2-I was confirmed by the team through experiments. All predicted structures show large band gaps (8.1-9.0 eV), and four non-central structures of BaB2O3F2 contain similar layer structures as NH4B4O6F, and the frequency doubling effect is greater than 3 times KDP. In particular, it was found by first-principles calculation that the octave effect of BaB2O3F2-IV and BaB2O3F2-V of BO3F is only 4 times KDP, which directly proves that BO3F anion group is favorable for generating large frequency doubling effect.

The results of this series of research are published in "Chemical Materials" (Chem. Mater., 2019, 31, 2807) and "Applied Chemistry in Germany" (Angew. Chem. Int. Ed., 2019, DOI: 10.1002/anie.201905558), and Selected as the cover of "Chemical Materials" for coverage. The research work was funded by the National Natural Science Foundation of China and the Xinjiang Uygur Autonomous Region Innovation Team Project.

(Original title: Progress in the prediction of fluorinated borate in Xinjiang Institute of Physics and Chemistry)