单双层结构的石墨烯纳米带边界态的第一原理研究

First-principles studies on edge states of zigzag graphene nanoribbons with monolayer and bilayer structures

利用基于密度泛函理论的第一性计算,对单双层结构的石墨烯纳米带的稳态结构和电子结构进行了研究。研究表明:α型的边界层的吸引使体系发生边界弯曲并存在非零能量边界态,β型的边界体系保持结构平整。它们都在单双层边界存在零能量的边界态。

This paper studies the stable structure and electronic structure of monolayer and bilayer zigzag graphene nanoribbons based on the first-principle calculation of density functional theory. The result shows that the bilayer with a-alignment edge attracts each other to bend the flat layers with non-zero energy edge states while the bilayer with β-alignment edge remains flat. zero-energy states exist in both monolayer and bilayer edges.