A DFT study on the electronic and magnetic properties of triangular graphene antidot lattices

Abstract

Abstract: We explore the effect of antidot size on electronic and magnetic properties of graphene antidot lattices from first-principles calculations. The spin-polarized density of states, band gap, formation energy and the total magnetization of two different equilateral triangular and right triangular antidots with zigzag and mixed zigzag-armchair edges are studied. We find that although the values of band gap, formation energy and the total magnetization of both structures are different, these values may increase when the number of zigzag edges is increased. The armchair edges have no contribution in the total magnetization of right triangular antidots. The induced magnetic moments are mainly localized on the edge atoms with a maximum value at the center of each side of the triangles. We show that a spin-dependent band gap opens up in bilayer graphene as a result of antidot pattern in only one layer of the structure. Such periodic arrays of triangular antidots that cause a spin-dependent band gap around the Fermi energy can be utilized for turning graphene from a diamagnetic semimetal into a magnetic semiconductor. Graphical abstract: [Figure not available: see fulltext.].