title: Boron doping of graphene-pushing the limit.
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.
authors.affiliation: Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280, São José dos Campos, SP, Brazil. vvchaban@gmail.com.
authors.forename: Vitaly V
authors.initials: VV
authors.lastname: Chaban
authors.affiliation: Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA.
authors.forename: Oleg V
authors.initials: OV
authors.lastname: Prezhdo