Atomistic simulations of divacancy defects in armchair graphene nanoribbons: Stability, electronic structure, and electron transport properties

作者：Zhao, Jun; Zeng, Hui^*; Wei, Jianwei; Li, Biao; Xu, Dahai

来源：Physics Letters, Section A: General, Atomic and Solid State Physics , 2014, 378(4): 416-420.

DOI：10.1016/j.physleta.2013.11.037

• Graphene nanoribbon
• Divacancy defect
• Electron transport
• First principle

Using the first principles calculations associated with nonequilibrium Green's function, we have studied the electronic structures and quantum transport properties of defective armchair graphene nanoribbon (AGNR) in the presence of divacancy defects. The triple pentagon-triple heptagon (555-777) defect in the defective AGNR is energetically more favorable than the pentagon-octagon-pentagon (5-8-5) defect. Our calculated results reveal that both 5-8-5-like defect and 555-777-like defect in AGNR could improve the electron transport. It is anticipated that defective AGNRs can exhibit large range variations in transport behaviors, which are strongly dependent on the distributions of the divacancy defect.

• 出版日期2014-1-17
• 单位长江大学; 重庆理工大学