Barrier-free substitutional doping of graphene sheets with boron atoms: Ab initio calculations
Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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Data(s) |
18/04/2012
18/04/2012
2009
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Resumo |
Using 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. UFABC FAPESP CNPq |
Identificador |
PHYSICAL REVIEW B, v.79, n.3, 2009 1098-0121 http://producao.usp.br/handle/BDPI/16250 10.1103/PhysRevB.79.033412 |
Idioma(s) |
eng |
Publicador |
AMER PHYSICAL SOC |
Relação |
Physical Review B |
Direitos |
restrictedAccess Copyright AMER PHYSICAL SOC |
Palavras-Chave | #ab initio calculations #boron #carbon #doping #electronic structure #hydrogen compounds #DENSITY-FUNCTIONAL THEORY #GRAPHITE #MEMBRANES #PLANE #Physics, Condensed Matter |
Tipo |
article original article publishedVersion |