The Two‐Dimensional Electrides XONa (X=Mg, Ca) as Novel Natural Hyperbolic Materials,ChemPhysChem

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The Two‐Dimensional Electrides XONa (X=Mg, Ca) as Novel Natural Hyperbolic Materials
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-11-10 , DOI: 10.1002/cphc.202000767
Myong‐Il Choe ₁ , Kwang‐Hyon Kim ₁ , Ju‐Hyok Wi ₁

Affiliation

In two‐dimensional electrides, anionic electrons are spatially confined in interlayer regions with high density, comparable to metals, and they are highly mobile, just as free electrons, resembling hyperbolic metamaterials with metal‐dielectric multilayered structures. In this work, two‐dimensional electride materials MgONa and CaONa are proposed as good natural hyperbolic materials. By using the first‐principles calculations based on density functional theory (DFT), the electronic structures, stabilities, and optical properties of two‐dimensional electride materials XONa (X=Mg, Ca) are investigated. Our results show that they are stable in 1‐monolayer (1‐ML) structures as well as in bulk states. They exhibit hyperbolic dispersions from visible to near infrared spectral range with high qualities up to about 700, which is two orders‐of‐magnitude larger than the preceding bulk hyperbolic materials. Numerical results reveal that they exhibit negative refraction with low losses. Their high‐quality hyperbolic responses over a wide spectral range pave the way of broad photonic applications as natural hyperbolic materials.

中文翻译：

作为新型天然双曲线材料的二维电极XONa（X = Mg，Ca）

在二维电子中，阴离子电子在空间上被限制在与金属相当的高密度层间区域中，并且它们像自由电子一样具有很高的移动性，类似于具有金属介电多层结构的双曲线超材料。在这项工作中，提出了二维电子材料MgONa和CaONa作为良好的天然双曲线材料。通过使用基于密度泛函理论（DFT）的第一性原理计算，研究了二维电子材料XONa（X = Mg，Ca）的电子结构，稳定性和光学性质。我们的结果表明，它们在1单层（1-ML）结构以及体态中都是稳定的。它们表现出从可见光到近红外光谱范围的双曲线色散，具有高达700的高质量，比先前的散装双曲线材料大两个数量级。数值结果表明，它们呈现负折射且损耗低。它们在宽光谱范围内的高质量双曲线响应为天然双曲线材料铺平了广泛的光子应用之路。

更新日期：2021-01-07

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