硒化锌稳定在具有光发射特性的四边形网络中

IF 2.6 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

CrystEngComm Pub Date : 2025-03-11 DOI:10.1039/D4CE01251H

Kuan-Lin Wang, Cai-Fei Lin, Chin Cheng, Tzu-Chi Huang, Bi-Hsuan Lin, Yu-Lin Xie, Bo-Yuan Wang, Jennifer Kung, Kuang-I Lin and Kuei-Fang Hsu

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引用次数: 0

摘要

在 ThCr2Si2 型晶格中发现了一种 K2Zn3Se4 (1) 的多晶体，该多晶体因存在缺锌位点而形成四边形网络。合成反应在 630 ℃ 淬火后，该晶格结晶成对称性更高的 1-T 还原晶胞。DFT 计算解释了能量相等的两种假对映异构形式共存的现象，这种灵活的网络稳定在 1 中。对于这两种 ZnSe 层状宽带隙半导体，光致发光（PL）和 X 射线激发光发射（XEOL）测量结果表明，相对于在基准 ZnSe 晶体中观察到的发射位置，在 ∼610 nm 处有一个突出的宽缺陷发射中心。

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Zinc selenide stabilized in a quadrilateral network characterized with optical emissions†

A polymorph of K₂Zn₃Se₄ (1) adopting a quadrilateral network induced by the presence of deficient zinc sites is discovered in the ThCr₂Si₂-type lattice. Upon quenching the synthetic reaction at 630 °C, this lattice crystallizes into a higher symmetry and reduced cell in 1·T. DFT calculations explain a coexistence of two pseudo-enantiomeric forms with an equal energy that favors such a flexible network stabilized in 1. With the partial substitution of Zn²⁺ ions by Mg²⁺ ions, one form is then trapped in K₂Mg_0.5Zn_2.5Se₄ (2). For the two ZnSe layered wide bandgap semiconductors, photoluminescence (PL) and X-ray excited optical emission (XEOL) measurements reveal a prominent broad defect emission centered at ∼610 nm relative to the emission position observed in the benchmark ZnSe crystal.