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Modulation of the electronic property of hydrogenated 2D tetragonal Ge by applying external strain

机译:通过施加外部应变来调节氢化二维四方锗的电子性质

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Inspired by the novel properties of a newly predicted two-dimensional (2D) tetragonal allotrope of Ge called 2D tetragonal Ge, first-principles calculations have been performed to explore the stability, and structural and electronic properties of 2D tetragonal Ge via hydrogenation, and the effect of external strain on structural and electronic properties of hydrogenated 2D tetragonal Ge is considered. Our calculations reveal that the hydrogenated 2D tetragonal Ge, α-GeH and β-GeH, are proved to be dynamically and thermally stable. Both α-GeH and β-GeH are semiconductors with a direct band gap of 0.953 eV and indirect band gap of 2.616 eV, respectively. When applying external strain from ?7% to 7%, α-GeH is more energetically stable than β-GeH around the equilibrium geometry, β-GeH is more stable than α-GeH when external strains exceed a certain critical value, respectively. The direct band gap of α-GeH reduces rapidly from 2.008 eV to 0.036 eV as external strain increases from ?7% to 7%, while the indirect band gap of β-GeH is changed slightly. Our results reveal that α-GeH and β-GeH can offer an intriguing platform for nanoscale device applications and spintronics.
机译:受新预测的二维二维(2D)四方异形体Ge的新颖特性的启发,该二维特性被称为2D四方Ge,已经进行了第一性原理计算,以探索2D四方Ge通过氢化作用的稳定性,结构和电子性质,以及考虑了外部应变对2D氢化四方Ge的结构和电子性能的影响。我们的计算表明,氢化二维二维Ge,α-GeH和β-GeH被证明是动态和热稳定的。 α-GeH和β-GeH均为直接带隙为0.953 eV,间接带隙为2.616 eV的半导体。当施加大约7%至7%的外部应变时,在平衡几何周围,α-GeH的能量稳定性比β-GeH稳定,当外部应变超过某个临界值时,β-GeH的稳定性比α-GeH稳定。随着外部应变从7%增加到7%,α-GeH的直接带隙从2.008 eV迅速减小到0.036 eV,而β-GeH的间接带隙则略有变化。我们的结果表明,α-GeH和β-GeH可以为纳米级设备应用和自旋电子学提供一个有趣的平台。

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