Ryou Junga, Park Jinwoo, Kim Gunn, Hong Suklyun
Department of Physics and Graphene Research Institute, Sejong University, Seoul 05006, Republic of Korea. Present address: Korea Research Institute of Standards and Science, Daejeon 34113, Republic of Korea.
J Phys Condens Matter. 2017 Jun 21;29(24):245301. doi: 10.1088/1361-648X/aa6f6a. Epub 2017 Apr 26.
Using density functional theory calculations, we have studied the edge-functionalization of armchair graphene nanoribbons (AGNRs) with pentagonal-hexagonal edge structures. While the AGNRs with pentagonal-hexagonal edge structures (labeled (5,6)-AGNRs) are metallic, the edge-functionalized (5,6)-AGNRs with substitutional atoms opens a band gap. We find that the band structures of edge-functionalized (5,6)-N-AGNRs by substitution resemble those of defect-free (N-1)-AGNR at the Γ point, whereas those at the X point show the original ones of the defect-free N-AGNR. The overall electronic structures of edge-functionalized (5,6)-AGNRs depend on the number of electrons, supplied by substitutional atoms, at the edges of functionalized (5,6)-AGNRs.
利用密度泛函理论计算，我们研究了具有五边形 - 六边形边缘结构的扶手椅型石墨烯纳米带（AGNRs）的边缘功能化。虽然具有五边形 - 六边形边缘结构的AGNRs（标记为(5,6)-AGNRs）是金属性的，但用替代原子进行边缘功能化的(5,6)-AGNRs会打开一个带隙。我们发现，通过替代进行边缘功能化的(5,6)-N-AGNRs在Γ点的能带结构类似于无缺陷的(N - 1)-AGNRs，而在X点的能带结构则显示出无缺陷的N-AGNRs的原始能带结构。边缘功能化的(5,6)-AGNRs的整体电子结构取决于由替代原子在功能化的(5,6)-AGNRs边缘提供的电子数量。
