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首页> 外文期刊>The Journal of Chemical Physics >Structural anisotropy results in strain-tunable electronic and optical properties in monolayer GeX and SnX (X = S, Se, Te)
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Structural anisotropy results in strain-tunable electronic and optical properties in monolayer GeX and SnX (X = S, Se, Te)

机译：结构各向异性导致单层GeX和SnX（X = S，Se，Te）中的应变可调电子和光学性质

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摘要

Using first-principles calculations, the structural and electronic properties of group-IV monochalcogenide monolayers are investigated. It is demonstrated that all the monolayers employed here possess moderate indirect bandgaps. In-plane elastic stiffness calculation demonstrates the structural anisotropy in these materials, further resulting in anisotropic response to in-plane strains in their electronic properties and anisotropic optical properties. The bandgaps of GeX and SnX monolayers can be linearly reduced by applied in-plane compressive strains and the semiconductor-to-metal transition can be realized under large compressive strains; while tensile strains exert less influence on the electronic properties in comparison to compressive strains. Some monolayers will experience indirect-to-direct bandgap transition when subjected to proper strains. A further insight into the variation of bandgaps of these monolayers can be obtained from the changing band edges. (C) 2016 AIP Publishing LLC.
机译：使用第一性原理计算，研究了IV族单硫族化物单层的结构和电子性质。已经证明这里使用的所有单层都具有中等的间接带隙。面内弹性刚度的计算证明了这些材料的结构各向异性，进一步导致了电子特性和各向异性光学特性对面内应变的各向异性响应。通过施加面内压缩应变，可以线性降低GeX和SnX单层的带隙，并且可以在较大的压缩应变下实现半导体到金属的转变。与拉伸应变相比，拉伸应变对电子性能的影响较小。当经受适当的应变时，一些单层将经历间接到直接的带隙跃迁。可以从变化的带边缘获得对这些单层带隙变化的进一步了解。 （C）2016 AIP出版有限责任公司。

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