Department of Electronic Science and Technology, Huazhong University of Science and Technology, Wuhan, Hubei, People's Republic of China.
Nanotechnology. 2011 Jul 1;22(26):265702. doi: 10.1088/0957-4484/22/26/265702. Epub 2011 May 17.
Based on first-principles calculations, electronic properties of edge-functionalized zigzag graphene nanoribbons (ZGNRs) on SiO(2) substrate are presented. Metallic or semiconducting properties of ZGNRs are revealed due to various interactions between edge-hydrogenated ZGNRs and different SiO(2)(0001) surfaces. Bivalent functional groups decorating ZGNRs serve as the bridge between active edges of ZGNRs and SiO(2). These functional groups stabilize ZGNRs on the substrate, as well as modify the edge states of ZGNRs and further affect their electronic properties. Bandgaps are opened owing to edge state destruction and distorted lattice in ZGNRs.
基于第一性原理计算，本文研究了 SiO(2) 衬底上锯齿型石墨烯纳米带（ZGNRs）的边缘功能化的电子性质。由于边缘氢化 ZGNRs 与不同 SiO(2)(0001) 表面之间的各种相互作用，ZGNRs 呈现出金属或半导体性质。二价官能团修饰 ZGNRs 作为 ZGNRs 的活性边缘与 SiO(2) 之间的桥梁。这些官能团稳定了衬底上的 ZGNRs，同时修饰了 ZGNRs 的边缘态，并进一步影响了它们的电子性质。由于边缘态的破坏和 ZGNRs 晶格的扭曲，带隙被打开。
