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Coupling effects of strain on structural transformation and bandgap engineering in SnS monolayer

机译：应变对SnS单层结构转变和带隙工程的耦合作用

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The anisotropy strain effects on black phosphorus and the IV–VI monolayer analogues have been widely investigated due to their potential applications in solar energy conversion and opto-electronics. Although the coupling effects of strain on structural and electronic properties might be important in flexible monolayer materials they were neglected in most cases. In this paper, we investigated the strain effect on the properties of SnS via strain induced potential energy surface and band profiles. Our first-principles calculations predict different types of low-dimensional phases under ununiformed biaxial strain of 19.09 N m?1, with either strain induced semiconductor–metal transitions, indirect–direct bandgap transitions or negative Poisson's ratio. Our calculations suggest a new method to illuminate the strain effect beyond the axis direction, demonstrating that the coupling of strain effect plays an important role in the search for new properties for flexible materials and cannot be neglected.
机译：各向异性应变对黑磷和IV-VI单层类似物的影响已被广泛研究，因为它们在太阳能转换和光电领域具有潜在的应用。尽管在柔性单层材料中应变对结构和电子性能的耦合效应可能很重要，但在大多数情况下却忽略了它们。在本文中，我们研究了应变对SnS 通过应变诱导的势能表面和能带分布的影响。我们的第一性原理计算预测了在非均匀双轴应变为19.09 N m ？1 的情况下，低维相的不同类型，其中任一应变诱导的半导体-金属跃迁，间接-直接带隙跃迁或泊松比为负。我们的计算结果提出了一种新的方法来阐明超出轴方向的应变效应，这表明应变效应的耦合在寻找柔性材料的新特性中起着重要作用，因此不可忽视。

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