Electronic properties of borophene
Abstract
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. We 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. One 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. Furthermore, 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.
- Authors:
-
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Chicago, IL (United States). James Franck Inst.
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1352652
- Alternate Identifier(s):
- OSTI ID: 1257495
- Grant/Contract Number:
- AC02-06CH11357; FWP 70081
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 93; Journal Issue: 24; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Lopez-Bezanilla, Alejandro, and Littlewood, Peter B. Electronic properties of 8-Pmmn borophene. United States: N. p., 2016.
Web. doi:10.1103/PhysRevB.93.241405.
Lopez-Bezanilla, Alejandro, & Littlewood, Peter B. Electronic properties of 8-Pmmn borophene. United States. https://doi.org/10.1103/PhysRevB.93.241405
Lopez-Bezanilla, Alejandro, and Littlewood, Peter B. Wed .
"Electronic properties of 8-Pmmn borophene". United States. https://doi.org/10.1103/PhysRevB.93.241405. https://www.osti.gov/servlets/purl/1352652.
@article{osti_1352652,
title = {Electronic properties of 8-Pmmn borophene},
author = {Lopez-Bezanilla, Alejandro and Littlewood, Peter B.},
abstractNote = {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. We 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. One 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. Furthermore, 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.},
doi = {10.1103/PhysRevB.93.241405},
journal = {Physical Review B},
number = 24,
volume = 93,
place = {United States},
year = {Wed Jun 15 00:00:00 EDT 2016},
month = {Wed Jun 15 00:00:00 EDT 2016}
}
Web of Science
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