New Group V Elemental Bilayers: A Tunable Structure Model with 4,6,8-atom Rings

Abstract

Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers with group V elements (Bi, Sb, As). Our study reveals the dynamical stability of 4, 6, and 8-atom ring structures, demonstrating their possible coexistence in such bilayer systems. The proposed structures for Sb and As are large-gap semiconductors that are potentially interesting for applications in future nanodevices. The Bi structures have nontrivial topological properties with a large and direct nontrivial band gap. The nontrivial gap is shown to arise from a band inversion at the Brillouin zone center due to the strong intrinsic spin-orbit coupling (SOC) in Bi atoms. Moreover, we demonstrate the possibility to tune the properties of these materials by enhancing the ratio of 6-atom rings to 4 and 8-atom rings, which results in wider nontrivial band gaps and lower formation energies.

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• Two-Dimensional Room Temperature Ferromagnetic Semiconductors with Quantum Anomalous Hall Effect
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• Quantum anomalous Hall effect in stable 1T-YN${}_2$ monolayer with a large nontrivial band gap and high Chern number
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• Carboneyane: A nodal line topological carbon with sp-sp2-sp3 chemical bonds
• New Nanoporous Graphyne Monolayer as Nodal Line Semimetal: Double Dirac Points with an Ultrahigh Fermi Velocity