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Single-vacancy-induced transformation of electronic properties in armchair graphene nanoribbons

Zhang Zhen-Jiang Hu Xiao-Hui Sun Li-Tao

Single-vacancy-induced transformation of electronic properties in armchair graphene nanoribbons

Zhang Zhen-Jiang, Hu Xiao-Hui, Sun Li-Tao
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Publishing process
  • Received Date:  16 April 2013
  • Accepted Date:  21 May 2013
  • Published Online:  05 September 2013

Single-vacancy-induced transformation of electronic properties in armchair graphene nanoribbons

  • 1. SEU-FEI Nano-Pico Center, Key Lab of MEMS of Ministry of Education, Southeast University, Nanjing 210096, China
Fund Project:  Project supported by the National Basic Research Program of China (Grant Nos. 2011CB707601, 2009CB623702), and the National Natural Science Foundation of China (Grant Nos. 61274114, 60976003, 51071044).The first and second authors contributed equally.

Abstract: Using first principle and based on the density functional theory, we have studied the effect of the single vacancy on the electronic properties of armchair graphene nanoribbons (AGNRs). Results show that the system is the most stable when the vacancy is at edge site. It is found that AGNRs always become metallic, regardless of the vacancy position. As the vacancy concentration decreases, the influence of the vacancy position on band structures becomes weaker and weaker. As the ribbon width increases, the particular value characterizing the strength of metallicity decreases in oscillation. Vacancy-induced semiconductor to metal transition in AGNRs provides the theoretical direction for the application of graphene in the electrionic devices.

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