A Promising Short-Wave UV NLO Crystal with an Optimized KBBF-like Structure and Well-Balanced Properties Achieved via a Chemical Substitution Strategy.

IF 4.7 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Pub Date : 2025-07-01 DOI:10.1021/acs.inorgchem.5c02281

Shuaifeng Li,Mengru Liu,Peng Zhao,Huijian Zhao,Ning Ye,Zhanggui Hu,Conggang Li

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引用次数: 0

Abstract

Balancing a short ultraviolet (UV) cutoff edge, a sufficient birefringence, and a strong second-harmonic generation (SHG) response is crucial yet challenging in the quest for beryllium-free deep-UV nonlinear optical (NLO) crystals. Herein, we present the synthesis of an optimized KBe2BO3F2 (KBBF)-like fluorinated borate crystal, Rb3Sr3Li2Al4B6O20F (RSLABOF), through a chemical substitution strategy achieved by substituting Be2+ cations in the KBBF structure with Al3+ and Li+ cations. RSALBOF crystallizes in R32 (No. 155), inheriting the structural merits of KBBF and achieving a well-balanced property, including a strong SHG efficiency equivalent to 1.4 times that of KDP, a short UV absorption cutoff edge (<200 nm), and a favorable birefringence value of 0.064 at 1064 nm. Moreover, the layered structure of RSLABOF features a reinforced interlayer bonding facilitated by Sr-O bonds, which is approximately 4.7 times stronger than that in KBBF, alleviating the propensity for layering growth. Theoretical calculations revealed that the significant SHG intensity primarily originates from the in-layer uniformly aligned [BO3] groups in RSLABOF. These observations highlight the potential of RSLABOF crystals as beryllium-free short-wave UV NLO crystals.

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一种有前途的短波紫外NLO晶体，具有优化的kbbf样结构和通过化学取代策略获得的良好平衡性能。

在寻求无铍深紫外非线性光学（NLO）晶体的过程中，平衡短紫外（UV）截止边、足够的双折射和强二次谐波产生（SHG）响应是至关重要的，但也是具有挑战性的。在此，我们提出了一种优化的KBe2BO3F2 （KBBF）类氟硼酸盐晶体Rb3Sr3Li2Al4B6O20F (RSLABOF)，通过化学取代策略，将KBBF结构中的Be2+阳离子替换为Al3+和Li+阳离子。RSALBOF在R32 （No. 155）中结晶，继承了KBBF的结构优点，实现了良好的平衡性能，包括相当于KDP 1.4倍的强SHG效率，短紫外吸收截止边（<200 nm），以及在1064 nm处良好的双折射率值0.064。此外，RSLABOF的层状结构具有由Sr-O键促进的强化层间键，其强度约为KBBF的4.7倍，减轻了层状生长的倾向。理论计算表明，显著的SHG强度主要来自于RSLABOF中层内均匀排列的[BO3]基团。这些观察结果突出了RSLABOF晶体作为无铍短波紫外NLO晶体的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Inorganic Chemistry 化学-无机化学与核化学

CiteScore

7.60

自引率

13.00%

发文量

1960

审稿时长

1.9 months

期刊介绍： Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.