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
Functionalized Graphene
Nddo Approximations
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

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