TY - JOUR
T1 - Electronic and structural properties of tetragraphenes
AU - de Vasconcelos, Fabrício Morais
AU - Souza Filho, Antonio Gomes
AU - Meunier, Vincent
AU - Girão, Eduardo Costa
N1 - Funding Information:
F.M.V. acknowledges CAPES for scholarship support. E.C.G. acknowledges support from CNPq (Process No. 307927/2017-2 and Process No. 429785/2018-6 ). A.G.S.F. acknowledges funding from CNPq (Grant 309309/2017-4 ). F.M.V., A.G.S.F. and E.C.G acknowledge support from PROCAD 2013/ CAPES program. The authors thank the Laboratório de Simulação Computacional Cajuína (LSCC) at Universidade Federal do Piauí for computational support.
Funding Information:
F.M.V. acknowledges CAPES for scholarship support. E.C.G. acknowledges support from CNPq (Process No. 307927/2017-2 and Process No. 429785/2018-6). A.G.S.F. acknowledges funding from CNPq (Grant 309309/2017-4). F.M.V. A.G.S.F. and E.C.G acknowledge support from PROCAD 2013/CAPES program. The authors thank the Laborat?rio de Simula??o Computacional Caju?na (LSCC) at Universidade Federal do Piau? for computational support.
Publisher Copyright:
© 2020 Elsevier Ltd
PY - 2020/10/15
Y1 - 2020/10/15
N2 - The search for targeted modifications of graphene to tune its electronic properties has stimulated the proposal of several new allotropic variations of carbon with sp and sp2 hybridizations. In this study, a class of 2-dimensional carbon nanostructures with mixed sp2−sp3 hybridization is theoretically investigated. These structures contain hexagonal and tetragonal cycles and are shown to exhibit metallic or semiconducting behaviors depending on structural parameters. The key for the manipulation of the physical properties is the extent of the system's graphene-like section. Remarkable properties emerge, such as Dirac cones, which are allowed by the coupling between different sectors of the system as mediated by tetrahedrally-coordinated carbon atoms. In addition to fundamental properties, we also point aspects suggesting the experimental feasibility of these systems.
AB - The search for targeted modifications of graphene to tune its electronic properties has stimulated the proposal of several new allotropic variations of carbon with sp and sp2 hybridizations. In this study, a class of 2-dimensional carbon nanostructures with mixed sp2−sp3 hybridization is theoretically investigated. These structures contain hexagonal and tetragonal cycles and are shown to exhibit metallic or semiconducting behaviors depending on structural parameters. The key for the manipulation of the physical properties is the extent of the system's graphene-like section. Remarkable properties emerge, such as Dirac cones, which are allowed by the coupling between different sectors of the system as mediated by tetrahedrally-coordinated carbon atoms. In addition to fundamental properties, we also point aspects suggesting the experimental feasibility of these systems.
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U2 - 10.1016/j.carbon.2020.05.030
DO - 10.1016/j.carbon.2020.05.030
M3 - Article
AN - SCOPUS:85086823266
SN - 0008-6223
VL - 167
SP - 403
EP - 413
JO - Carbon
JF - Carbon
ER -