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Title: Heptagraphene: Tunable dirac cones in a graphitic structure

Here, we predict the existence and dynamical stability of heptagraphene, a new graphitic structure formed of rings of 10 carbon atoms bridged by carbene groups yielding seven-membered rings. Despite the rectangular unit cell, the band structure is topologically equivalent to that of strongly distorted graphene. Density-functional-theory calculations demonstrate that heptagraphene has Dirac cones on symmetry lines that are robust against biaxial strain but which open a gap under shear. At high deformation values bond reconstructions lead to different electronic band arrangements in dynamically stable configurations. Within a tight-binding framework this richness of the electronic behavior is identified as a direct consequence of the symmetry breaking within the cell which, unlike other graphitic structures, leads to band gap opening. A combined approach of chemical and physical modification of graphene unit cell unfurls the opportunity to design carbon-based systems in which one aims to tune an electronic band gap.
Authors:
 [1] ;  [1] ;  [2]
  1. Argonne National Lab. (ANL), Lemont, IL (United States)
  2. Argonne National Lab. (ANL), Lemont, IL (United States); Univ. of Chicago, Chicago, IL (United States)
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Materials Sciences and Engineering Division
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; electronic structure; two-dimensional materials
OSTI Identifier:
1357210

Lopez-Bezanilla, Alejandro, Martin, Ivar, and Littlewood, Peter B. Heptagraphene: Tunable dirac cones in a graphitic structure. United States: N. p., Web. doi:10.1038/srep33220.
Lopez-Bezanilla, Alejandro, Martin, Ivar, & Littlewood, Peter B. Heptagraphene: Tunable dirac cones in a graphitic structure. United States. doi:10.1038/srep33220.
Lopez-Bezanilla, Alejandro, Martin, Ivar, and Littlewood, Peter B. 2016. "Heptagraphene: Tunable dirac cones in a graphitic structure". United States. doi:10.1038/srep33220. https://www.osti.gov/servlets/purl/1357210.
@article{osti_1357210,
title = {Heptagraphene: Tunable dirac cones in a graphitic structure},
author = {Lopez-Bezanilla, Alejandro and Martin, Ivar and Littlewood, Peter B.},
abstractNote = {Here, we predict the existence and dynamical stability of heptagraphene, a new graphitic structure formed of rings of 10 carbon atoms bridged by carbene groups yielding seven-membered rings. Despite the rectangular unit cell, the band structure is topologically equivalent to that of strongly distorted graphene. Density-functional-theory calculations demonstrate that heptagraphene has Dirac cones on symmetry lines that are robust against biaxial strain but which open a gap under shear. At high deformation values bond reconstructions lead to different electronic band arrangements in dynamically stable configurations. Within a tight-binding framework this richness of the electronic behavior is identified as a direct consequence of the symmetry breaking within the cell which, unlike other graphitic structures, leads to band gap opening. A combined approach of chemical and physical modification of graphene unit cell unfurls the opportunity to design carbon-based systems in which one aims to tune an electronic band gap.},
doi = {10.1038/srep33220},
journal = {Scientific Reports},
number = 1,
volume = 6,
place = {United States},
year = {2016},
month = {9}
}