Band gap opening of monolayer and bilayer graphene doped with aluminium, silicon, phosphorus, and sulfur

被引：365

作者：

Denis, Pablo A. ^{[1
,2
]}

机构：

[1] UDELAR, Fac Quim, DETEMA, Computat Nanotechnol, Montevideo 11800, Uruguay

[2] UDELAR, Ctr Interdisciplinario Nanotecnol & Quim Fis Mat, Espacios Intersiciplinarios, Montevideo 11800, Uruguay

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 492卷 / 4-6期

关键词：

EPITAXIAL GRAPHENE; STABILITY;

D O I：

10.1016/j.cplett.2010.04.038

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The chemical doping of monolayer and bilayer graphene with aluminium, silicon, phosphorus and sulfur was investigated. Si-doped graphene has the lowest formation energy although it is semimetallic. P-doped graphene has a magnetic moment of 1 mu(B) and for 3 at.% of doping the band gap is 0.67 eV. Al-doped graphene is very unstable but it is an attractive material because it is metallic. To reduce the formation energies of the substitutional defects we investigated the formation of interlayer bonds in bilayer graphene. Phosphorus forms the strongest bonds between layers giving particular stability to this material. P-doped bilayer graphene has a gap of 0.43 eV but it is has no magnetic moment. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：251 / 257

页数：7

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