Tuning the electronic structure of graphene nanoribbons through chemical edge modification : a theoretical study

• Main Authors: Wang, Z. F., Li, Qunxiang, Zheng, Huaixiu, Ren, Hao, Su, Haibin, Shi, Q. W., Chen, Jie
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2011
• Subjects: DRNTU::Engineering::Materials::Nanostructured materials
• Online Access: https://hdl.handle.net/10356/92142; http://hdl.handle.net/10220/6914
• Institution: Nanyang Technological University

We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the graphene nanoribbon (GNR) edge have considerable changes when edge carbon atoms are bou...