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首页> 外文期刊>RSC Advances >Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties
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Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties

机译：二维硅Bismotide（SIBI）单层与蜂窝状的格子：第一原理研究调整电子特性

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摘要

Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.4 eV. Our results show that the indirect bandgap decreases as the number of layers increases, and when the number of layers is more than six layers, direct-to-indirect bandgap switching occurs. The SiBi bilayer is found to be very sensitive to an E-field. The bandgap monotonically decreases in response to uniaxial and biaxial compressive strain, and reaches 0.2 eV at 5%, while at 6%, the semiconductor becomes a metal. For both uniaxial and biaxial tensile strains, the material remains a semiconductor and indirect-to-direct bandgap transition occurs at a strain of 3%. Compared to a SiBi monolayer with a layer thickness of 4.89 angstrom, the bandgap decreases with either increasing or decreasing layer thickness, and at a thicknesses of 4.59 to 5.01 angstrom, the semiconductor-to-metal transition happens. In addition, under pressure, the semiconducting character of the SiBi bilayer with a 0.25 eV direct bandgap is preserved. Our results demonstrate that the SiBi nanosheet is a promising candidate for designing high-speed low-dissipation devices.
机译：利用密度函数理论，我们研究了具有层状Gase样晶体结构的新型二维硅热磁化剂（SIBI）.Ab初步分子动态模拟和声子分散计算表明其良好的热和动态稳定性。 SIBI Monolayer是一个具有0.4eV的间接带隙的半导体。我们的结果表明，随着层数的增加，间接带隙减小，并且当层数超过六层时，发生直接间接带隙切换。 Sibi双层被发现对E场非常敏感。带隙响应于单轴和双轴压缩菌株而单调减小，并且在5％下达到0.2eV，而在6％时，半导体成为金属。对于单轴和双轴拉伸菌株，材料仍然是半导体，间接到直接的带隙转变发生在3％的菌株中。与具有4.89埃的层厚度为4.89埃的SIBI单层相比，带隙随着层厚度的增加或减小而减小，并且在4.59至5.01埃的厚度下，发生半导体到金属转变。另外，在压力下，保留了具有0.25eV直接带隙的SIBI双层的半导体特性。我们的结果表明，SIBI Nanosheet是设计高速低耗散设备的有希望的候选者。

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