Barrier-free substitutional doping of graphene sheets with boron atoms: Ab initio calculations


Autoria(s): Pontes, Renato Borges; Fazzio, Adalberto; Dalpian, Gustavo Martini
Contribuinte(s)

UNIVERSIDADE DE SÃO PAULO

Data(s)

18/04/2012

18/04/2012

2009

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

http://dx.doi.org/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