Produção Nacional
Barrier-free substitutional doping of graphene sheets with boron atoms: Ab initio calculations
2009; American Physical Society; Volume: 79; Issue: 3 Linguagem: Inglês
10.1103/physrevb.79.033412
ISSN1550-235X
AutoresRenato B. Pontes, A. Fazzio, Gustavo M. Dalpian,
Tópico(s)Boron and Carbon Nanomaterials Research
ResumoUsing ab initio methods, we propose a simple and effective way to substitutionally dope graphene sheets with boron. The method consists of selectively exposing each side of the graphene sheet to different elements. We first expose one side of the membrane to boron while the other side is exposed to nitrogen. Proceeding this way, the B atoms will be spontaneously incorporated into the graphene membrane without any activation barrier. In a second step, the system should be exposed to a H-rich environment, which will remove the CN radical from the layer and form HCN, leading to a perfect substitutional doping.
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