Recently, J. Am. Chem. Soc. 2015, DOI: 10.1021 / jacs.5b07920 titled "Metal Thiophosphates with Good Mid-Infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis" Published research work of Lin Zhenshuo, a key laboratory crystal center of the Institute of Physical and Chemical Materials and Laser Technology. Mid-infrared (wavelength 2-8μm) laser frequency conversion materials have very important applications in the fields of chemistry, information, biology, telecommunication and opto-electronic countermeasures. However, the materials found so far have not been able to meet the needs of industry and commerce. Through high-throughput research platform, which can greatly improve the research and development efficiency of these optoelectronic functional materials and reduce research and development costs, access to excellent materials with independent intellectual property rights. In order to realize the transformation from single-objective computational material science to "material genetic engineering", Lin Zheshuang's research group proceeded from the atomic structure and chemical composition to carry out a large-scale computational simulation of the mid-infrared laser frequency conversion material in urgent need of further development Their "structure-activity relationship" between their structure, composition and properties is based on systematic first-principles calculations. For the first time, metallothiophosphates (PS), which have not attracted much attention for the time being, will be a potentially superior Infrared nonlinear optical system. High-quality mid-infrared laser frequency conversion materials need to reach the balance of laser frequency conversion effect (frequency multiplication factor dij) and anti-laser damage threshold (corresponding bandgap Eg), that is, in the green area (Eg> 3.5 eV, dij> KDP). To date, most of the materials found have failed to meet this requirement. For the first time, the research team searched systematically all the MNPS-type metal-phosphosulfides (M is an alkaline earth metal cation and N is a central coordination cation) with an inadvertent structure. According to their microscopic coordination environment, The compound systems are divided into four categories, which include isolated PS groups, second order Ginger Taylor effect cations, lone pair electron effect cations, and short radius lone coordination cations, respectively. After predicting and analyzing the information of these "material genes", they revealed that the optical anisotropy of systems with isolated phosphorothioate groups can not meet the requirements of mid-infrared frequency conversion. Systems with second-order Ginger Taylor effect and lone-pair electron effects A lower bandgap (Eg <3 eV) also makes it difficult to achieve a balance between Eg and dij. In contrast, systems with short radius and low coordination cations exhibit a good balance between Eg and dij (located in the green area of ​​the figure), which satisfactorily meets the performance requirements of excellent mid-IR nonlinear optical crystals. Metallothionates with excellent mid-infrared nonlinear optical properties: First-principles prediction and analysis Experimental synthesis and optical testing in collaboration with Prof. Yao Jianyong also confirmed the results of first-principles prediction and calculation. This work provides a reference standard for structural selection for the exploration of excellent mid-infrared non-linear optical materials and plays an important role in enriching exploration and design ideas of this important photoelectric functional material. Related research work has been the National Natural Science Foundation of China, Ministry of science and technology "863" plan of great support. Artificial Silk Flower Machine
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Progress in research on mid-infrared laser frequency conversion materials at the Institute of Physics and Chemistry of the Chinese Academy of Sciences