Synthesis, characterization and theoretical studies of nonlinear optical crystal Sr2B5O9(OH)·H2O
文献信息
Fangfang Zhang, Jing Qun, Shilie Pan, Zhihua Yang, Dianzeng Jia
Strontium borate Sr2B5O9(OH)·H2O (space group C2, No. 5) has been synthesized in high yields using a facile hydrothermal method. The UV-Vis-NIR diffuse reflectance spectrum shows that it has a wide transparency range extending from UV to NIR with the short-wavelength cut off edge below 190 nm. Second-harmonic generation (SHG) has been measured with a 1064 nm laser using the Kurtz and Perry technique, which shows that Sr2B5O9(OH)·H2O is phase matchable and the powder SHG effect is approximately 3 times that of KDP. It also has a high thermal stability up to 500 °C which has been identified by TG, DSC and variable-temperature PXRD. These properties make it possible for application as a UV nonlinear optical (NLO) material. Based on the electronic band structure, the optical refractive indices, birefringence, and SHG coefficients of Sr2B5O9(OH)·H2O are calculated, which are consistent with experiments. In addition, the electronic structure, SHG-weighted electron density and real-space atom-cutting analyses are performed to elucidate the origin of its NLO properties.
期刊推荐

Organic Preparations and Procedures International

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Proceedings of the National Academy of Sciences of the United States of America

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Journal of Catalysis

Science
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.


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