边缘钝化扶手椅型石墨烯纳米带的应变调制带隙
Strain modulated band gap of edge passivated armchair graphene nanoribbons
摘要：
采用第一性原理计算研究了不同边缘钝化（包括H、O和OH基团）的扶手椅型石墨烯纳米带（AGNR）的应变效应.氢钝化的AGNR的带隙在应变下呈现出近周期性的锯齿形变化。对于O和OH钝化，锯齿形图案由于边缘而被修改的量子限制显著移位。此外，O钝化的AGNR的带隙经历了直接到间接的转变，并具有足够的张应变（~5%）。随着应变的进一步增加，间接间隙减小到零。
英文摘要：
First principles calculations were performed to study strain effects on band gap of armchair graphene nanoribbons (AGNRs)with different edge passivation, including H, O, and OH group. The band gap of the H-passivated AGNRs shows a nearly periodic zigzag variation under strain. For O and OH passivation, the zigzag patterns are significantly shifted by a modified quantum confinement due to the edges. In addition, the band gap of the O-passivated AGNRs experiences a direct-to-indirect transition with sufficient tensile strain (~5%). The indirect gap reduces to zero with further increased strain.
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