石墨烯中Peierls不稳定性的二维表现的带隙开放
Band gap opening by two-dimensional manifestation of Peierls instability in graphene
摘要：
使用具有高对称性畸变或缺陷的石墨烯的第一性原理计算，我们研究了石墨烯中由手征对称性破坏或谷间混合引起的带隙开放，并显示了理解局部成键和反键杂化的带隙开放的直观画面。我们发现蜂窝晶格中由手征对称性破缺引起的能隙开放是一维线性晶格中Peierls金属-绝缘体转变的二维理想扩展。我们发现，自发凯库勒变形，2D版本的Peierls变形，发生在双轴应变石墨烯，导致结构故障。我们还表明，在石墨烯antidot和扶手椅型纳米带，这通常被归因于量子限制效应的间隙开放，可以理解与手征对称性破缺。
英文摘要：
Using first-principles calculations of graphene having high-symmetry distortion or defects, we investigate band gap opening by chiral symmetry breaking, or intervalley mixing, in graphene and show an intuitive picture of understanding the gap opening in terms of local bonding and antibonding hybridizations. We identify that the gap opening by chiral symmetry breaking in honeycomb lattices is an ideal two-dimensional (2D) extension of the Peierls metal-insulator transition in 1D linear lattices. We show that the spontaneous Kekule distortion, a 2D version of the Peierls distortion, takes place in biaxially strained graphene, leading to structural failure. We also show that the gap opening in graphene antidots and armchair nanoribbons, which has been attributed usually to quantum confinement effects, can be understood with the chiral symmetry breaking.
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