Synthesis, characterization and theoretical studies of nonlinear optical crystal Sr₂B₅O₉(OH)·H₂O

Abstract

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.

Synthesis, Characterization, and Theoretical Studies of (Pb4O)Pb2B6O14: A New Lead(II) Borate with Isolated Oxygen-Centered Pb4O Tetrahedra and Large Second Harmonic Generation Response

“…The spectrum also shows the bending vibrations of BO 3 and BO 4 groups in the range 500–750 cm –1 . The peak assignments are in agreement with the reported borates. − …”

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

“…The nonlinear optical crystals of strontium borate Sr 2 B 5 O 9 (OH)H 2 O have been synthesized. The DFT calculations of SHG response, nonlinear refractive index, and birefringence computed by using CASTEP package were consistent with experimentally measured values (Zhang et al, 2015). These studies show that theoretical strategies for calculating NLO response show a good agreement with the available experimental data.…”

An Overview on Recent Trends in Deep‐Ultraviolet (DUV) and Ultraviolet (UV) Nonlinear Optical Crystals

“…The structure of LiBa Yongjiang Wang et al [85] synthesized already reported hydrated sodium borate crystal of Na Fangyuan Zhang et. al [86] synthesized the already existing strontium borate crystal of Sr 2 B 5 O 9 (OH)H 2 O 104 and studied its characterizations by both experimental and theoretical methods. Facile hydrothermal method was used to get thigh yield Sr 2 B 5 O 9 (OH)H 2 O crystals, which belongs to C2 space group.…”