阳离子取代工程在光学晶体应用的a - miia - miva - q体系中诱导出新的四元硫族化合物

IF 2.6 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

CrystEngComm Pub Date : 2025-04-11 DOI:10.1039/D5CE00016E

Yue Wang, Xuezhong Li, Zihao Lou and Yongfang Shi

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引用次数: 0

摘要

在A - miia - miva - q体系中通过高温固相反应合成了一种新的四元硫属化合物CsGaGe3S8。它在单斜晶系（空间群P21/c）中结晶，具有2D∞2 [(Ga/Ge)8S16]2−层，Cs+离子占据层间区域。该材料具有优异的热力学稳定性（高达600°C）和较宽的紫外-可见-红外透射范围（0.33-23 μm），带隙为3.38 eV，在546 nm处双折射率为0.043。与AgGaS2相比，CsGaGe3S8具有更宽的透射范围和更大的双折射特性，是红外双折射晶体的理想候选材料。第一性原理计算进一步阐明了其结构-性质关系。

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Cationic substitution engineering induces a new quaternary chalcogenide in the A–MIIIA–MIVA–Q system for optical crystal applications†

A new quaternary chalcogenide in the A–M^IIIA–M^IVA–Q system, CsGaGe₃S₈, was synthesized via a high-temperature solid-state reaction. It crystallized in the monoclinic system (space group P2₁/c) and featured 2D ∞² [(Ga/Ge)₈S₁₆]²⁻ layers, with Cs⁺ ions occupying the interlayer regions. The material exhibited excellent thermodynamic stability (up to 600 °C) and a broad UV-vis-IR transmission range (0.33–23 μm), with a band gap of 3.38 eV and a birefringence of 0.043 at 546 nm. Compared to AgGaS₂, CsGaGe₃S₈ offers a wider transmission range and larger birefringence, making it a promising candidate for infrared birefringent crystals. First-principles calculations further elucidated its structure–property relationship.