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首页> 外文期刊>RSC Advances >Effects of strain on the band gap and effective mass in two-dimensional monolayer GaX (X = S, Se, Te)
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Effects of strain on the band gap and effective mass in two-dimensional monolayer GaX (X = S, Se, Te)

机译：应变对二维单层GaX（X = S，Se，Te）的带隙和有效质量的影响

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摘要

First-principles calculations have been performed to study the mechanical and electronic properties of two-dimensional monolayer GaX (X = S, Se, Te) under strain. It was found that the in-plane stiffness decreases from 86 N m(-1) for GaS and 68 N m(-1) for GaSe to 57 N m(-1) for GaTe, which is in good agreement with experimental results and is attributed to the weakening interactions between Ga and X atoms with the increasing atomic number of the X atoms. The band gaps of the GaX monolayers decrease approximately linearly with increasing tensile strain, while the variation in their band gaps with compressive strain does not show linearity, because the conduction band maximum is transferred among several high symmetry k-points. The effective masses of electrons and holes also exhibit strong anisotropy and can be modulated by applying both compressive and tensile strains, which indicates that monolayer GaX could be very useful for device modeling.
机译：已经进行了第一性原理计算，以研究应变下的二维单层GaX（X = S，Se，Te）的机械和电子性能。发现面内刚度从GaS的86 N m（-1）和GaSe的68 N m（-1）降至GaTe的57 N m（-1），这与实验结果和归因于Ga和X原子之间的相互作用减弱，随着X原子原子数的增加。 GaX单层的带隙随拉伸应变的增加而近似线性减小，而其带隙随压缩应变的变化则不显示线性，这是因为导带最大值在几个高对称k点之间转移。电子和空穴的有效质量也表现出很强的各向异性，可以通过施加压缩应变和拉伸应变来对其进行调制，这表明单层GaX可能对器件建模非常有用。

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