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

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• 作者：Jun Zhao ; Hui Zeng ; Jianwei Wei ; Biao Li ; Dahai Xu
• 关键词：Graphene nanoribbon ; Divacancy defect ; Electron transport ; First principle
• 刊名：Physics Letters A
• 出版年：17 January, 2014
• 年：2014
• 卷：378
• 期：4
• 页码：416-420
• 全文大小：1281 K

文摘

Using the first principles calculations associated with nonequilibrium Green始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.