Chemical doping-induced gap opening and spin polarization in graphene

被引：129

作者：

Zanella, I. ^{[1
]}

Guerini, S. ^{[2
]}

Fagan, S. B. ^{[3
]}

Mendes Filho, J. ^{[1
]}

Souza Filho, A. G. ^{[1
]}

机构：

[1] Univ Fed Ceara, Dept Fis, BR-60455900 Fortaleza, Ceara, Brazil

[2] Univ Fed Maranhao, Dept Fis, BR-65080040 Sao Luis, Maranhao, Brazil

[3] Cent Univ Franciscano, Area Ciencias Nat & Tecnol, BR-97010032 Santa Maria, RS, Brazil

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.77.073404

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and electronic properties of CrO3 interacting with graphene layer are calculated using ab initio methods based on the density functional theory. The CrO3 acts as an electron acceptor modifying the original electronic and magnetic properties of the graphene surface through an adsorption process. The changes induced in the electronic properties are strongly dependent on the CrO3 adsorption site, and for some sites, it is possible to open a gap in the electronic band structure. Spin polarization effects are also predicted for some adsorption configurations for which the binding energy is lower and charge transfer is higher.

引用

页数：4

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