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首页> 外文期刊>Crystal growth & design >Modifying Disordered Sites with Rational Cations to Regulate Band-Gaps and Second Harmonic Generation Responses Markedly: Ba6Li2ZnSn4S16 vs Ba6Ag2 ZnSn4S16 vs Ba6Li2.67Sn4.33S16
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Modifying Disordered Sites with Rational Cations to Regulate Band-Gaps and Second Harmonic Generation Responses Markedly: Ba6Li2ZnSn4S16 vs Ba6Ag2 ZnSn4S16 vs Ba6Li2.67Sn4.33S16

机译：用理性阳离子修改无序的网站，以规范带隙和二次谐波发电的响应明显：BA6LI2ZNSN4S16 VS BA6AG2 ZNSN4S16 VS BA6LI2.67SN4.33S16

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摘要

Infrared (IR) nonlinear optical (NLO) crystals are significant with extensive applications in the optoelectronic field. However, it is still a big task to construct novel IR NLO compounds with at least 3.0 eV band-gaps (E-g) for commercial and academic applications. Herein, three new non-centrosymmetric (NCS) compounds Ba6 Li2 ZnSn4 S-16 (1), Ba6Ag2ZnSn4S16 (2), and Ba6Li2.67Sn4.33S16 (3) have been produced by a high-temperature solid-state reaction. These title compounds are isostructural and feature a three-dimensional (3D) structure that consists of corner-sharing SnS4 and (A/M)(4) (A = Li, Ag, M = Zn; A = Li, M = Sn) tetrahedrons with Ba2+, which are located in the holes. Remarkably, by modifying disordered sites with rational cations, E-g and second harmonic generation (SHG) intensities of the aimed compounds are simultaneously regulated with a wide range, E-g: from 3.30 to 2.23 eV, SHG responses: from 5.2 to 1.45X AgGaS2 at the same particle size. Meanwhile, compound 1 modified with rational cations (Li/Zn) displays the widest E-g (3.30 eV) and strong SHG response (5.2 X AgGaS2) in these isostructural materials, which illustrates a desired balance between E g and SHG intensity. Furthermore, density functional theory has been studied to illustrate the origin of optical properties in terms of electronic structures. The calculations and experiments confirmed each other, which validates that modifying disorder sites with reasonable cations is an effective way to promote properties of materials.
机译：红外（IR）非线性光学（NLO）晶体在光电场中具有广泛的应用。然而，构建具有至少3.0 EV带隙（E-G）的新型IR NLO化合物的重要任务，用于商业和学术应用。这里，通过高温固态反应制备了三种新的非亚聚对称（NCS）化合物Ba6 Li 2 ZnSN4 S-16（1），Ba6Ag2.67Sn4.33S16（3）。这些标题化合物是IsoStrontucture的，具有三维（3D）结构，该结构包括角分享SNS4和（a / m）（4）（a = li，ag，m = zn; a = li，m = sn）具有Ba2 +的四边形，位于孔中。值得注意的是，通过将具有合理阳离子的无序位点修饰，例如瞄准化合物的第二谐波产生（SHG）的强度，同时调节，例如：3.30至2.23eV，SHG响应：从5.2到1.45x AGGAS2相同的粒径。同时，用合理阳离子（Li / Zn）修饰的化合物1在这些等气体材料中显示最宽的E-G（3.30eV）和强SHG响应（5.2 x AgGAS2），其说明了E G和SHG强度之间的所需平衡。此外，已经研究了密度泛函理论以说明电子结构方面的光学性质的起源。计算和实验互相证实，验证了具有合理阳离子的修饰障碍网站是促进材料性质的有效途径。

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  • 来源
    《Crystal growth & design》 |2018年第9期|共8页
  • 作者

    Duan Rui-Huan; Li Rui-An; Liu Peng-Fei; Lin Hua; Wang Yue; Wu Li-Ming;

  • 作者单位

    Xinyang Normal Univ Coll Chem &

    Chem Engn Xinyang 464000 Peoples R China;

    Beijing Normal Univ Minist Educ Key Lab Theoret &

    Computat Photochem Coll Chem Beijing Key Lab Energy Convers &

    Storag Beijing 100875 Peoples R China;

    Chinese Acad Sci Inst High Energy Phys Beijing 100049 Peoples R China;

    Chinese Acad Sci Fujian Inst Res Struct Matter State Key Lab Struct Chem Fuzhou 350002 Fujian Peoples R China;

    Chongqing Univ Educ Sch Biol &

    Chem Engn Chongqing 400067 Peoples R China;

    Chinese Acad Sci Fujian Inst Res Struct Matter State Key Lab Struct Chem Fuzhou 350002 Fujian Peoples R China;

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  • 正文语种 eng
  • 中图分类 晶体学;
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