Band-Gap Engineering with Hybrid Graphane-Graphene Nanoribbons
Band-Gap Engineering with Hybrid Graphane-Graphene Nanoribbons
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DOI：
10.1021/jp9067284
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发表时间：
2009-12-10
影响因子：
3.7
通讯作者：
Feng, Y. P.
中科院分区：
文献类型：
--
作者：
Lu, Y. H.;Feng, Y. P.
采用第一性原理方法研究了石墨烯纳米带和石墨烯-石墨烯杂化纳米带的电子结构。锯齿形和扶手椅型石墨烷纳米带的能隙随着纳米带变窄而增加。混合石墨烯-石墨烯纳米带显示出结构依赖性和可调的电子性质。扶手椅型杂化纳米带的带隙主要由其石墨烯部分控制，而锯齿型杂化纳米带的带隙中出现自旋分裂缺陷能级，这取决于石墨烯-石墨烯界面锯齿碳链的氢化。这些发现为实现仅基于轻元件的带隙工程和可控自旋滤波器提供了基础。
The electronic structures of graphane nanoribbons and hybrid graphane-graphene nanoribbons were investigated using the first-principles method. Energy gaps of both zigzag and armchair graphane nanoribbons were found to increase as the nanoribbons become narrower. The hybrid graphane-graphene nanoribbons show structure dependence and tunable electronic properties. The band gap of armchair hybrid nanoribbons is dominated by its graphene section, whereas a spin-split defect level emerges in the band gap of zigzag hybrid nanoribbons, which depends on the hydrogenation of the graphane-graphene interface zigzag carbon chain. These findings provide a basis for achieving band gap engineering and controllable spin filters based only on light elements.