氮掺杂扶手型石墨烯纳米带的第一原理研究

石墨烯纳米带是一个极具应用前景的材料。本文利用密度泛函理论讨论了氮原子掺杂扶手型石墨烯纳米带的几何结构和电子结构。我们以1nm宽边缘采用氢原子饱和的石墨片纳米带为研究对象。研究结果表明：对扶手型石墨片纳米带，几何结构和电子结构敏感于掺杂的氮原子。氮原子在纳米带边缘的取代使得在费米面附近产生较大的能隙。即可通过掺杂氮原子...

Study on the First Principle of Nitrogen-Doped Armchair Graphene Nanoribbons

Graphene nanostrips constitute a promising material. In this paper, we report a den- sity functional theory study of the geometry structure and electronic structure of armchair gra- phene nanoribbons doped with nitrogen atoms. We considered hydrogen terminated graphene nanoribbons with width of 1 nm. Our study reveals： for armchair nanoribbons, geometry and e- lectric structure are found to be sensitive to the doped nitrogen atoms. The substitutional nitro- gen atoms at the nanoribbon edges （ sites of lower energy） produce a larger energy gap near the Fermi level. Namely, the substitutional nitrogen atoms enhanced the semiconducting property of armchair edge graphene nanoribbons.