ScSI: A New Exfoliatable Semiconductor,Chemistry of Materials

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ScSI: A New Exfoliatable Semiconductor
Chemistry of Materials ( IF 7.2 ) Pub Date : 2022-06-08 , DOI: 10.1021/acs.chemmater.2c00318
Austin M. Ferrenti _{1,

2} , Maxime A. Siegler ₁ , Shiyuan Gao ₂ , Nicholas Ng _{1,

2} , Tyrel M. McQueen _{1,

2,

3}

Affiliation

ScSI, a missing member of the rare earth sulfoiodide (RESI) family of materials, has been synthesized for the first time. ScSI crystallizes in the FeOCl structure type, space group Pmmn (No. 59), a = 3.8904(2), b = 5.0732(9), c = 8.9574(6) Å. Both hyperspectral reflectance measurements and ab initio calculations support the presence of an indirect optical band gap of 2.0 eV. The bulk crystal is found to be readily exfoliatable, enabling its use as an optical component in novel heterostructures. The impact of lithium intercalation on its electronic band structure is also explored. A broader correlation is drawn between the observed structural trends in all known 1:1:1 sulfoiodide phases, cationic proportions, and electronic considerations. The realization of this phase both fills a significant synthetic gap in the literature and presents a novel exfoliatable phase for use as an optical component in next-generation heterostructure devices.

中文翻译：

ScSI：一种新的可剥离半导体

ScSI是稀土硫碘化物（RESI）材料家族的缺失成员，首次被合成。ScSI 结晶为 FeOCl 结构类型，空间群Pmmn (No. 59), a = 3.8904(2), b = 5.0732(9), c= 8.9574(6) 埃。高光谱反射率测量和从头算计算都支持存在 2.0 eV 的间接光学带隙。发现块状晶体易于剥离，使其能够用作新型异质结构中的光学元件。还探讨了锂嵌入对其电子能带结构的影响。在所有已知的 1:1:1 硫碘化物相、阳离子比例和电子考虑因素中观察到的结构趋势之间存在更广泛的相关性。这一阶段的实现既填补了文献中的一个重要合成空白，又提出了一种新的可剥离阶段，可用作下一代异质结构器件中的光学元件。

更新日期：2022-06-08

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