In chemical synthesis and design, the diversity of potential structures is the basis for exploring new compounds and functional materials, but it is a huge challenge for targeted design of functional materials with specific properties. However, with the development of technology, the computing power of high-performance clusters has been greatly improved. This makes it possible to select functional materials with excellent performance from a huge database-high-throughput screening, search for the lowest structure of the whole situation from the first principle-crystal structure prediction, and create new structures by learning existing structural characteristics Waiting for these new methods of exploring materials becomes possible. The team of Pan Shilie from the New Optoelectronics Functional Materials Laboratory of Xinjiang Institute of Physics and Chemistry Technology, Chinese Academy of Sciences has been conducting materials software research and development, material design, first-principles calculation and prediction research since 2011, providing directions for new material preparation.
In recent years, the research team has made some progress in crystal structure prediction and rational design of functional materials. Researchers first introduced the global energy minimum structure search method to realize the structural prediction of infrared nonlinear optical materials and ultraviolet nonlinear optical materials. In infrared nonlinear optical materials, it is the key to increase the laser damage threshold under the premise of meeting the requirements of optical applications. material. The structure shows that the NaGaS2 of the I-42d space group not only has the nonlinear optical coefficient equivalent to that of the commercial material AgGaS2, but also has the highest thermal conductivity among infrared nonlinear optical materials, which is beneficial to the high laser damage threshold. Therefore, NaGaS2 effectively improves the laser damage threshold and avoids the thermal effect due to two-photon absorption. The above results have been published in the Journal of Inorganic Chemistry of the American Chemical Society (Inorg. Chem. 2018, DOI: 10.1021 / acs.inorgchem.8b01174). In ultraviolet nonlinear optical materials, designing to meet the requirements of deep ultraviolet nonlinear optical materials and capable of outputting coherent deep ultraviolet light is a challenging topic. Researchers searched for the stable structure under normal pressure in the Na-Be-BO system and found that among the four phases with the lowest potential energy, NaBeBO3 of the P-6 phase has excellent nonlinear optical properties. The deep UV cut-off edge can reach 171nm, the frequency doubling effect is comparable to the commercial standard KDP (KH2PO4), and the phase matching can reach the deep UV region; the above results are published in the "Science Report" (Sci. Rep. 2016, 6, 34839) . Furthermore, the team increased the band-gap blue-shift UV cut-off edge by introducing fluorine, and also made the asymmetric distribution of electrons conducive to the improvement of nonlinear optical performance. The rich structure is conducive to increasing the discovery probability of non-central compounds. Based on the above characteristics, a deep ultraviolet nonlinear optical material γ-Be2BO3F with excellent performance was found in the Be-BOF system under normal pressure. Its deep ultraviolet cut-off edge is as low as 138nm, the frequency doubling effect is 1.8 times KDP, and the deep ultraviolet phase is matched. The wavelength reached 152nm, and it became a nonlinear optical crystal with potential applications in the deep ultraviolet region; related results were published in the Journal of Inorganic Chemistry of the American Chemical Society (Inorg. Chem. 2018, 57, 5716).
Recently, the team made breakthroughs in rational design and expanded new material prediction methods. In this method, the functional modules that control the relevant performance response are excavated through in-depth study of the structural performance relationship, and then the new materials for module design and assembly prediction are made. Tetrahedral primitives are the basic components used in the design of deep ultraviolet nonlinear optical materials, but due to the uncertainty in frequency-doubling response and optical anisotropy response, material scientists have not paid attention to their nonlinear ultraviolet optical materials Applications. In order to explore the optical anisotropy response mechanism of tetrahedrons, researchers proposed a method to evaluate the optical anisotropy of tetrahedrons and found that the angle deviation of tetrahedrons due to strong covalent interactions of rare earth cations is beneficial to tetrahedral primitives Optical anisotropy. This part of the work has been published in the Royal Society of Chemistry Journal "Chemical Communications" (Chem. Commun., 2017, 53, 2818). In further research, researchers have systematically studied the predicted optical anisotropy of tetrahedral compounds and found a functional module that controls the optical anisotropy of tetrahedral element compounds-with "zipper" arrangement and angular deviation Tetrahedral primitives. On the basis of not destroying the functional modules, a series of deep ultraviolet nonlinear optical materials were designed in phosphates by using rare earth elements as adjustment crystal structure symmetry and optical anisotropy. The birefringence of these materials is significantly improved compared to the previous non-central tetrahedral compounds and has a deep ultraviolet cut-off edge. Among them, α-YSc (PO4) 2 is the first phosphate so far that has met the preliminary evaluation requirements of deep ultraviolet nonlinear optical materials. The purely theoretical design work was published in the international academic journal "Journal of the American Chemical Society" (J. Am. Chem. Soc. 2018, 140, 10726).
Figure: Designing a new type of deep ultraviolet nonlinear optical crystal from a centrally combined mid-shift function module to a non-central compound
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