M2B10O14F6 (M = Ca, Sr): Two Noncentrosymmetric Alkaline Earth Fluorooxoborates as Promising Next-Generation Deep-Ultraviolet Nonlinear Optical Materials

Min Luo; Fei Liang; Yunxia Song; Dan Zhao; Feng Xu; Ning Ye; Zheshuai Lin

doi:10.1021/jacs.8b01263

M₂B₁₀O₁₄F₆ (M = Ca, Sr): Two Noncentrosymmetric Alkaline Earth Fluorooxoborates as Promising Next-Generation Deep-Ultraviolet Nonlinear Optical Materials

J Am Chem Soc. 2018 Mar 21;140(11):3884-3887. doi: 10.1021/jacs.8b01263. Epub 2018 Mar 12.

Authors

Min Luo¹, Fei Liang^{2

3}, Yunxia Song^{1

3}, Dan Zhao⁴, Feng Xu^{1

3}, Ning Ye¹, Zheshuai Lin²

Affiliations

¹ Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter , Chinese Academy of Sciences , Fuzhou , Fujian 350002 , China.
² Beijing Center of Crystal R&D, Key Lab of Functional Crystals and Laser Technology , Chinese Academy of Sciences , Beijing 100190 , China.
³ University of Chinese Academy of Sciences , Beijing 100190 , China.
⁴ College of Chemistry and Chemical Engineering , Henan Polytechnic University , Jiaozuo , Henan 454000 , China.

PMID: 29517902
DOI: 10.1021/jacs.8b01263

Abstract

Two novel noncentrosymmetric alkaline earth fluorooxoborates, M₂B₁₀O₁₄F₆ (M = Ca, Sr), were synthesized and characterized. Both of these two isostructural compounds had layered [B₅O₇F₃]_∞ structures with large second harmonic generation (SHG) responses ranging from 2.3 to 2.5 × KH₂PO₄ (KDP) and short UV absorption edges (<200 nm). The first-principles calculation demonstrated that their nonlinear optical (NLO) properties were superior to those of KBe₂BO₃F₂ (KBBF). In contrast to the alkali fluorooxoborates, these two fluorooxoborates showed not only remarkable stability against air and moisture but also high thermal stability. Therefore, M₂B₁₀O₁₄F₆ (M = Ca, Sr) should be promising deep-ultraviolet (DUV) NLO materials.

Publication types

Research Support, Non-U.S. Gov't