Boron doping of graphene-pushing the limit

Boron doping of graphene-pushing the limit

Author Chaban, Vitaly V. Google Scholar
Prezhdo, Oleg V. Google Scholar
Abstract Boron-doped derivatives of graphene have been intensely investigated because of their electronic and catalytic properties. The maximum experimentally observed concentration of boron atoms in graphite was 2.35% at 2350 K. By employing quantum chemistry coupled with molecular dynamics, we identified the theoretical doping limit for single-layer graphene at different temperatures, demonstrating that it is possible to achieve much higher boron doping concentrations. According to the calculations, 33.3 mol% of boron does not significantly undermine thermal stability, whereas 50 mol% of boron results in critical backbone deformations, which occur when three or more boron atoms enter the same six-member ring. Even though boron is less electro-negative than carbon, it tends to act as an electron acceptor in the vicinity of C-B bonds. The dipole moment of B-doped graphene depends strongly on the distribution of dopant atoms within the sheet. Compared with N-doped graphene, the dopant-dopant bonds are less destructive in the present system. The reported results motivate efforts to synthesize highly B-doped graphene for semiconductor and catalytic applications. The theoretical predictions can be validated through direct chemical synthesis.
Keywords Doped Graphene
Molecular-Dynamics
Functionalized Graphene
Nddo Approximations
Reduction
Optimization
Nanoribbons
Parameters
Interface
Oxygen
Language English
Sponsor Computational Materials Sciences Program - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC00014607]
Grant number Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Award Number DE-SC00014607.
Date 2016
Published in Nanoscale. Cambridge, v. 8, n. 34, p. 15521-15528, 2016.
ISSN 2040-3364 (Sherpa/Romeo, impact factor)
Publisher Assoc Brasileira Otorrinolaringologia & Cirurgia Cervicofacial
Extent 15521-15528
Origin http://dx.doi.og/10.1039/C6NR05309B
Access rights Closed access
Type Article
Web of Science ID WOS:000382053300013
URI http://repositorio.unifesp.br/handle/11600/49423

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