Synthesis,Structure, and Properties of Nonlinear Optical Crystal Na2SiF6 |
| |
| Authors: | Wenyao Zhang Qun Jing Yuan Fang Zhaohui Chen |
| |
| Institution: | College of Chemistry and Chemical Engineering & School of Physics and Technology, Xinjiang University, Urumqi, P. R. China |
| |
| Abstract: | Nonlinear optical crystals of fluosilicate Na2SiF6 are synthesized via hydrothermal method and its structure is determined by single‐crystal X‐ray diffraction (XRD). The space group of Na2SiF6 is P321 with cell parameters a = 8.8715(3) Å, c = 5.0484(5) Å, Z = 3, V = 344.09(4) Å3. The properties of the crystal are measured by powder XRD, infrared (IR) spectroscopy, ultraviolet/visible (UV/Vis) near‐infrared (NIR) diffuse reflectance spectroscopy, thermogravimetric (TG), and differential scanning calorimetry (DSC) analysis. The bandgap calculated using CASTEP is 7.41 eV, indicating that the cut‐off edge of the Na2SiF6 crystal can be down to deep‐UV energy region. The first‐principles studies were performed to elucidate the structure/property relationship of Na2SiF6. |
| |
| Keywords: | Nonlinear optical crystal Optical properties Theoretical studies Fluorosilicate |
|
|
