Predicted Binary Compounds of Tin and Sulfur,The Journal of Physical Chemistry C

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Predicted Binary Compounds of Tin and Sulfur
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2018-07-19 , DOI: 10.1021/acs.jpcc.8b04328
Vu Ngoc Tuoc ₁ , Tran Doan Huan _{2,

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Affiliation

Three known binary compounds of tin (Sn) and sulfur (S), namely, SnS, SnS₂, and Sn₂S₃, have been extensively studied for potential application in energy generation and conversion applications. Inspired by the existence of many metastable phases of SnS, we explore the chemical space of nine crystalline solids with chemical composition Sn_xS_1–x (x falls between 0.25 and 0.75), predicting that Sn₃S is thermodynamically stable in a metallic Pmn2₁ phase. Due to the layered structure of this phase, Sn₃S is a quasi two-dimensional material, characterized by highly anisotropic electronic-related properties. Moreover, the discovered metastable structures of Sn₃S₂, Sn₂S, and Sn₅S₂ are just about 5 meV/atom above the stability limit, and may potentially be realized. The data set of 369 low-energy structures of nine Sn_xS_1–x crystalline solids reported in this work is a reliable sample of the low-energy sector of the chemical space, and thus being useful for the currently established materials databases, providing a playground for future data-mining works in materials discoveries.

中文翻译：

预测的锡和硫的二元化合物

锡（Sn）和硫（S）的三种已知的二元化合物，即SnS，SnS ₂和Sn ₂ S ₃，已被广泛研究以用于能量产生和转化应用。受SnS的许多亚稳态相的启发，我们探索了化学成分为Sn _x S _{1– x}（x介于0.25和0.75之间）的9种结晶固体的化学空间，并预测Sn ₃ S在金属Pmn中是热力学稳定的2 ₁相。由于该相的层状结构，Sn ₃S是准二维材料，其特征是与电子高度相关的各向异性。此外，发现的Sn ₃ S ₂，Sn ₂ S和Sn ₅ S _2的亚稳态结构仅比稳定性极限高约5 meV /原子，并且有可能实现。这项工作中报告的9种Sn _x S _{1– x}晶体固体的369种低能结构数据集是化学空间低能领域的可靠样本，因此可用于当前建立的材料数据库，一个用于将来在材料发现中进行数据挖掘工作的游乐场。

更新日期：2018-07-20

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