Half-metallicity in undoped and boron doped graphene nanoribbons in the presence of semilocal exchange-correlation interactions

被引:185
作者
Dutta, Sudipta [1 ,2 ]
Pati, Swapan K. [1 ,2 ]
机构
[1] Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Uni, Bangalore, Karnataka, India
[2] Jawaharlal Nehru Ctr Adv Sci Res, DST Unit Nanosci, Bangalore, Karnataka, India
关键词
D O I
10.1021/jp710637c
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
We perform density functional calculations on one-dimensional zigzag edge graphene nanoribbons (ZGNRs) of different widths, with and without edge doping including semilocal exchange correlations. Our study reveals that, although the ground state of edge-passivated (with hydrogen) ZGNRs prefers to be anti-ferromagnetic, the doping of both of the edges with boron atoms stabilizes the system in a ferromagnetic ground state. Both the local and semilocal exchange correlations result in half-metallicity in edge-passivated ZGNRs at a finite cross-ribbon electric field. However, the ZGNR with boron edges shows half-metallic behavior irrespective of the ribbon width even in the absence of electric field and this property sustains for any field strength, opening a huge possibility of applications in spintronics.
引用
收藏
页码:1333 / 1335
页数:3
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