Electronic properties of 8 − Pmmn borophene

First-principles calculations on monolayer 8-Pmmn borophene are reported to reveal unprecedented electronic properties in a two-dimensional material. Based on a Born effective charge analysis, 8-Pmmn borophene is the first single-element-based monolayered material exhibiting two sublattices with sub...

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Published in:Physical review. B 2016-06, Vol.93 (24), Article 241405
Main Authors: Lopez-Bezanilla, Alejandro, Littlewood, Peter B.
Format: Article
Language:English
Subjects:
Condensed matter
Cones
Electronic properties
Frequency stability
Graphene
MATERIALS SCIENCE
Orbitals
Semiconductors
Stability analysis
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description First-principles calculations on monolayer 8-Pmmn borophene are reported to reveal unprecedented electronic properties in a two-dimensional material. Based on a Born effective charge analysis, 8-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 sub(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-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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source American Physical Society:Jisc Collections:APS Read and Publish 2023-2025 (reading list)
subjects Condensed matter
Cones
Electronic properties
Frequency stability
Graphene
MATERIALS SCIENCE
Orbitals
Semiconductors
Stability analysis
title Electronic properties of 8 − Pmmn borophene
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