双折射
硒
切断
密度泛函理论
材料科学
非线性光学
紫外线
光谱学
氢键
折射率
分析化学(期刊)
光电子学
化学
光学
分子
计算化学
非线性系统
物理
有机化学
冶金
量子力学
色谱法
作者
Chao Wu,Longhua Li,Lin Lin,Zhipeng Huang,Mark G. Humphrey,Chi Zhang
出处
期刊:Dalton Transactions
[The Royal Society of Chemistry]
日期:2020-01-01
卷期号:49 (10): 3253-3259
被引量:21
摘要
The first example of a rare-earth metal nitrate-selenite nonlinear optical (NLO) crystal, Gd(NO3)(Se2O5)·3H2O (1), was synthesized by hydrothermal reaction. This compound crystallizes in the noncentrosymmetric space group P212121, and its structure features two-dimensional (2D) [Gd(NO3)(Se2O5)]∞ layers, extending to a pseudo-3D framework linked by hydrogen bonds. 1 exhibits a phase-matchable SHG efficiency about 0.2 times that of KH2PO4 (KDP) and a large laser damage threshold of 236.26 MW cm-2. The UV-Vis-NIR diffuse reflectance spectroscopy study shows that the UV cutoff edge of 1 is 224 nm, which is the shortest value observed among selenite-based NLO materials. The birefringence of 1 is 0.109@1064 nm based on density functional theory calculations. These optical properties make 1 a potential UV NLO material. Theoretical studies using density functional theory have been implemented to further understand the relationship between its optical properties and band structures.
科研通智能强力驱动
Strongly Powered by AbleSci AI