Edge reconstructions induce magnetic and metallic behavior in zigzag graphene nanoribbons
Edge reconstructions induce magnetic and metallic behavior in zigzag graphene nanoribbons
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DOI：
10.1016/j.carbon.2010.07.057
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发表时间：
2010-12-01
期刊：
影响因子：
10.9
通讯作者：
Pati, Swapan K.
中科院分区：
文献类型：
--
作者：
Dutta, Sudipta;Pati, Swapan K.
利用第一性原理密度泛函理论研究了锯齿形石墨烯纳米带在氢钝化条件下的边缘重构，其中锯齿形石墨烯纳米带的一边分别带有一条和两条交替排列的五元环和七元环沿着.一边的重构使系统稳定在具有有限磁矩的金属基态。重建的边缘抑制了原子的局部自旋密度，并在费米能处贡献了有限的态密度。我们的研究显示了制造用于半导体石墨烯器件的金属电极的可能性，其完全控制其磁行为，而引线和沟道之间没有任何晶格失配。(C)2010爱思唯尔有限公司版权所有。
The edge reconstructions of zigzag graphene nanoribbons with one and two lines of alternating fused five and seven membered rings along one edge with hydrogen passivation are studied using first principles density functional theory. Reconstructions on one edge stabilize the systems in a metallic ground state with finite magnetic moment. The reconstructed edge suppresses the local spin density of atoms and contributes a finite density of states at the Fermi energy. Our study shows the possibilities of fabricating the metallic electrodes for semiconducting graphene devices with full control over their magnetic behavior without any lattice mismatch between leads and the channel. (C) 2010 Elsevier Ltd. All rights reserved.