New Pentaoctite Phase of Group-V Nanostructures,Physica Status Solidi (B) - Basic Solid State Physics

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New Pentaoctite Phase of Group-V Nanostructures
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2021-05-21 , DOI: 10.1002/pssb.202100112
Andreia Luisa Rosa _{1,

2} , R. B. Pontes ₁ , Erika Nascimento Lima ₃ , Thomas Frauenheim _{2,

4,

5}

Affiliation

By performing first-principles electronic structure calculations, a new 2D pentaoctite phase of group-V allotropes of antimonene, arsenene, and phosphorene is proposed. By calculating the phonon-spectra, it is shown that these new materials are stable. In addition, these calculations reveal anisotropic elastic properties. Whereas these nanostructures in the pentaoctite phase exhibit indirect bandgaps, they can be made direct gap materials by applying an external strain. GW calculations of the dielectric function demonstrate that all these structures have an absorption spectrum in the visible region, which can be useful for group-V optoelectronics.

中文翻译：

V族纳米结构的新五辛石相

通过执行第一性原理电子结构计算，提出了锑烯、砷烯和磷烯的 V 族同素异形体的新二维五沸石相。通过计算声子谱，表明这些新材料是稳定的。此外，这些计算揭示了各向异性的弹性特性。尽管五沸石相中的这些纳米结构表现出间接带隙，但它们可以通过施加外部应变制成直接带隙材料。介电函数的GW计算表明，所有这些结构都在可见光区具有吸收光谱，这对于 V 族光电子学非常有用。

更新日期：2021-05-21

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