Open AccessSingle-vacancy-induced transformation of electronic properties in armchair graphene nanoribbons
Author(s) -
Zhenjiang Zhang,
Xiaohui Hu,
Litao Sun
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.177101
Subject(s) - vacancy defect , ribbon , condensed matter physics , materials science , density functional theory , band gap , enhanced data rates for gsm evolution , doping , electronic structure , graphene , graphene nanoribbons , physics , nanotechnology , quantum mechanics , telecommunications , computer science , composite material
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.