Electronic and mechanical properties of few-layer borophene

Abstract

We report first principle calculations of electronic and mechanical properties of few-layer borophene with the inclusion of interlayer van der Waals (vdW) interaction. The anisotropic metallic behaviors are preserved from monolayer to few-layer structures. The energy splitting of bilayer borophene at $\Gamma$ point near the Fermi level is about 1.7 eV, much larger than the values (0.5--1 eV) of other layered semiconductors, indicating much stronger vdW interactions in metallic layered borophene. In particular, the critical strains are enhanced by increasing the number of layers, leading to much more flexibility than that of monolayer structure. On the one hand, because of the buckled atomic structures, the out-of-plane negative Poisson's ratios are preserved as the layer-number increases. On the other hand, we find that the in-plane negative Poisson's ratios disappear in layered borophene, which is very different from puckered black phosphorus. The negative Poisson's ratio will recover if we enlarge the interlayer distance to 6.3 $\mboxÅ$, indicating that the physical origin behind the change of Poisson's ratios is the strong interlayer vdW interactions in layered borophene.

arXiv comment9 pages, 7 figures, 1 table

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• Strain-induced semiconductor to metal transition in MA2Z4 bilayers
• Oblique and asymmetric Klein tunneling across smooth NP junctions or NPN junctions in 8-Pmmn borophene
• Unusual phase transition of layer-stacked borophene under pressure
• Chemical instability of free-standing boron monolayers and properties of oxidized borophene sheets
• Tunable wavevector filtering in borophane based normal metal-barrier-normal metal junctions
• Structural dependence of quantum transport properties on topological nodal-line semimetal bilayer borophene