The electronic origin of shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene
The electronic origin of shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene
复制标题
磷烯中剪切诱导的直接能隙跃迁和各向异性减小的电子起源
DOI：
10.1088/0957-4484/26/21/215205
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发表时间：
2015-05
期刊：
影响因子：
3.5
通讯作者：
Wu, Bo
中科院分区：
文献类型：
--
作者：
Wen, Cuilian;Wen, Cuilian;Wu, Bo;Wu, Bo
人工单层黑磷，即所谓的磷烯，以其优异的各向异性、光电和电子性质引起了全球的关注。在这里，我们揭示了剪切诱导的直接到间接的间隙转变和各向异性减少磷烯的基础上的第一性原理计算。晶格动力学分析表明磷烯可以承受高达10%的剪切应变。当剪切应变为5%时，磷烯的带隙发生了直接到间接的转变。磷烯的直接到间接的间隙转变从1.54 eV在环境条件下的1.22 eV在10%的剪切应变的电子起源进行了探索。此外，通过计算最大声速、有效质量和分解电荷密度来讨论磷烯的各向异性减弱，这表明磷烯在电子和光电子学应用中会出现不希望的剪切诱导直接到间接能隙转变。另一方面，剪切诱导的电子各向异性性质表明磷烯可以用作纳米电子应用中的开关。
Artificial monolayer black phosphorus, so-called phosphorene, has attracted global interest with its distinguished anisotropic, optoelectronic, and electronic properties. Here, we unraveled the shear-induced direct-to-indirect gap transition and anisotropy diminution in phosphorene based on first-principles calculations. Lattice dynamic analysis demonstrates that phosphorene can sustain up to 10% applied shear strain. The bandgap of phosphorene experiences a direct-to- indirect transition when 5% shear strain is applied. The electronic origin of the direct-to-indirect gap transition from 1.54 eV at ambient conditions to 1.22 eV at 10% shear strain for phosphorene is explored. In addition, the anisotropy diminution in phosphorene is discussed by calculating the maximum sound velocities, effective mass, and decomposed charge density, which signals the undesired shear-induced direct-to-indirect gap transition in applications of phosphorene for electronics and optoelectronics. On the other hand, the shear-induced electronic anisotropy properties suggest that phosphorene can be applied as the switcher in nanoelectronic applications.
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DOI：
10.1016/b978-0-12-813724-6.00039-6
发表时间：
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期刊：
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影响因子：
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期刊：
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影响因子：
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影响因子：
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