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arXiv · 1608.05018

Electronic properties of 8-Pmmn borophene

Alejandro Lopez-Bezanilla·Peter B. Littlewood
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Abstract

First-principles calculations on monolayer 8-{\it Pmmn} borophene are reported to reveal unprecedented electronic properties in a two-dimensional material. Based on a Born effective charge analysis, 8-{\it Pmmn} borophene is the first single-element based monolayered material exhibiting two sublattices with substantial ionic features. The observed Dirac cones are actually formed by the p$_z$ orbitals of one of the inequivalent sublattices composed of uniquely four atoms, yielding an underlying hexagonal network topologically equivalent to distorted graphene. A significant physical outcome of this effect includes the possibility of converting metallic 8-{\it Pmmn} borophene into an indirect band gap semiconductor by means of external shear stress. The stability of the strained structures are supported by a phonon frequency analysis. The Dirac cones are sensitive to the formation of vacancies only in the inequivalent sublattice electronically active at the Fermi level.

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Alejandro Lopez-Bezanilla, Peter B. Littlewood. 2016-08-17. Electronic properties of 8-Pmmn borophene. https://doi.org/10.1103/physrevb.93.241405

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