Effects of vacancies on spin-dependent behavior of monolayer and bilayer graphene nanoribbons

Abstract

In this work, the effect of vacancies on magnetic properties and spin-dependent behaviors of monolayer and bilayer armchair and zigzag graphene nanoribbons is investigated using first principles calculations based on density functional theory (DFT). The armchair and zigzag graphene nanoribbons are composed of 6 rows and 4 rows of carbon atoms with the edges closed by the hydrogen atoms, respectively. Our results show that vacancies affect the magnetic properties and spin polarization of the graphene nanoribbons. It is seen that the monolayer armchair graphene nanoribbon with one vacancy in its supercell (24 carbon sites+8 hydrogen sites) gives the magnetic moment of 0.79 μB, while magnetic moment in the monolayer zigzag graphene nanoribbon with one vacancy in its supercell (24 carbon sites+6 hydrogen sites) is 1.72 μB (for site α) and 1.84 μB (for site β). The highest and lowest values of magnetic moment in different configurations of the bilayer armchair (zigzag) graphene nanoribbons with one vacancy in each layer of the supercell give 1.54 μB and 1.29 μB (3.51 μB and 2.72 μB), respectively. Numerical values of the magnetic moment in different configurations depended on the distance of vacancies from each other and from nanoribbon’s edge as well as their orientations.