双面神石墨烯纳米带的能带结构的理论研究

Theoretical study on the band structure of double-sided graphene nanoribbons

对二维锯齿型石墨烯纳米带进行双边的边缘修饰,构建了4种不同修饰类型的双面神结构。我们利用VASP对其能带结构进行计算,比较分析后得出其能带结构主要取决于边缘碳原子的杂化方式。此外,还通过计算得到的不同宽度锯齿型石墨烯纳米带的能带结构,发现改变宽度的影响十分有限。

In this paper,two-dimensional zigzag graphene nanoribbons are modified on both sides and four different modified types of double-sided structures are constructed.We use VASP to calculate its band structure,and after comparison we conclude that its band structure mainly depends on the hybridization mode of the edge carbon atoms.In addition,we also calculated the band structure of zigzag graphene nanoribbons with different widths and found that the effect of changing the width is very limited.