计算机辅助筛选钼酸铋非线性光学晶体 γ-Bi2MoO6

IF 6.4 1区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR
Xuefan Wang, Yan Xiao, Wenjing Tan, Hongbo Huang, Daqing Yang, Ying Wang and Bingbing Zhang
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引用次数: 0

摘要

非线性光学(NLO)材料是激光系统的关键组件,可扩展激光束的频率和模数。由于二阶贾恩-泰勒(SOJT)效应,d0 过渡金属(d0-TM)和具有立体化学活性孤对(SCALP)的阳离子可以在晶体中引入不对称配位环境,从而有利于增强 NLO 性能。本研究采用第一原理筛选法在钼酸铋体系中寻找 NLO 材料。最后筛选出了γ-Bi2MoO6 和 Bi10Mo3O24,并通过高温固态合成方法合成了这两种材料。γ-Bi2MoO6显示出较强的二次谐波发生(SHG)响应(9.9 × KDP)、较大的双折射(0.21@1064 nm)和相对较大的带隙(2.57 eV)。这项工作系统地研究了钼酸铋体系作为非线性光学材料的应用,为进一步开发提供了参考。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Computer-aided screening of bismuth molybdates nonlinear optical crystals γ-Bi2MoO6†

Computer-aided screening of bismuth molybdates nonlinear optical crystals γ-Bi2MoO6†

Nonlinear optical (NLO) materials are key components of laser systems that extend their frequency and module laser beam. In this case, d0 transition metals (d0-TMs) and cations with stereochemically active lone pairs (SCALPs) can induce asymmetric coordination environment in crystals owing to second-order Jahn–Teller (SOJT) effects and accordingly are beneficial in enhancing NLO properties. In this work, the first-principles screening method was used to search for NLO materials in a bismuth molybdate system. Finally, γ-Bi2MoO6 and Bi10Mo3O24 were screened and synthesized via high-temperature solid-state synthesis. γ-Bi2MoO6 showed a strong second harmonic generation (SHG) response (9.9 × KDP), large birefringence (0.21 at 1064 nm), and appropriate band gap (2.57 eV). This work presents systematic research on the application of bismuth molybdate systems as nonlinear optical materials and provides a reference for their further development.

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来源期刊
Inorganic Chemistry Frontiers
Inorganic Chemistry Frontiers CHEMISTRY, INORGANIC & NUCLEAR-
CiteScore
10.40
自引率
7.10%
发文量
587
审稿时长
1.2 months
期刊介绍: The international, high quality journal for interdisciplinary research between inorganic chemistry and related subjects
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