原子级薄V族元素薄膜：锑烯同素异形体的理论研究
Atomically thin group-V elemental films: theoretical investigations of antimonene allotropes
摘要：
包括磷烯的V族元素单层膜是具有半导体电子特性的有前途的2D材料。在这里，我们提出的第一性原理计算的稳定性，机械和电子性质的二维锑（Sb），锑烯的结果。我们的计算表明，锑烯的独立α和\b{eta}同素异形体是稳定的且半导体的。α-Sb具有两个原子亚层的褶皱结构，\b{eta} -Sb具有屈曲的六方晶格。计算的拉曼光谱和STM图像具有明显的特征，从而有助于表征这两种同素异形体。\b{eta} -Sb具有接近各向同性的力学性能，而α-Sb表现出强烈的各向异性。在适度的拉伸应变下，可以实现间接-直接的带隙转变，这为它们在光电子学中的应用开辟了可能性。
英文摘要：
Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic properties of 2D antimony (Sb), antimonene. Our calculations show that free-standing α and \b{eta} allotropes of antimonene are stable and semiconducting. The α-Sb has a puckered structure with two atomic sub-layers and \b{eta}-Sb has a buckled hexagonal lattice. The calculated Raman spectra and STM images have distinct features thus facilitating characterization of both allotropes. The \b{eta}-Sb has nearly isotropic mechanical properties while α-Sb shows strongly anisotropic characteristics. An indirect-direct band gap transition is expected with moderate tensile strains applied to the monolayers, which opens up the possibility of their applications in optoelectronics.
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