SiTe monolayers: Si-based analogues of phosphorene
SiTe monolayers: Si-based analogues of phosphorene
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SiTe 单层：磷烯的硅基类似物
DOI：
10.1039/c6tc01138a
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发表时间：
2016-01-01
影响因子：
6.4
通讯作者：
Jena, Puru
中科院分区：
文献类型：
--
作者：
Chen, Yu;Sun, Qiang;Jena, Puru
作为二维（2D）二元磷烯类似物组的补充，我们对α-SiTe和β-SiTe单层进行了第一性原理计算，它们分别是类黑磷烯和类磷烯。我们表明，尽管具有显着弹性各向异性的 α-SiTe 在能量上比 β-SiTe 更有利，但两种 SiTe 单层均具有动态、热和机械稳定性。两种单层均表现出优异的机械灵活性，并且是带隙分别为 0.57 和 2.36 eV 的间接带隙半导体。更重要的是，当施加双轴应变时，α-SiTe单层可以从间接带隙半导体调整为直接带隙半导体，并最终调整为金属，显示出能带工程的高度灵活性，这是非硅基类似物所不具备的。
Complementing the group of two-dimensional (2D) binary phosphorene analogues, we carried out first-principles calculations for alpha-SiTe and beta-SiTe monolayers which are, respectively, black-phosphorene-like and blue-phosphorene-like. We show that both the SiTe monolayers are dynamically, thermally and mechanically stable, although alpha-SiTe with significant elastic anisotropy is energetically more favorable than beta-SiTe. Both monolayers exhibit superior mechanical flexibility and are indirect-gap semiconductors with band gaps of 0.57 and 2.36 eV, respectively. What is even more important is that the alpha-SiTe monolayer can be tuned from an indirect band gap semiconductor to a direct band gap semiconductor and eventually to a metal when biaxial strains are applied, showing a high degree of flexibility in band engineering which is absent in non-silicon based analogues.