Spontaneous antiferromagnetic order and strain effect on electronic properties of α-graphyne

Using hybrid exchange-correlation functional in ab initio density functional theory calculations, we study magnetic properties and strain effect on the electronic properties of alpha-graphyne monolayer. We find that a spontaneous antiferromagnetic (AF) ordering occurs with energy band gap (similar to 0.5 eV) in the equilibrated alpha-graphyne. Bi-axial tensile strain enhances the stability of AF state as well as the staggered spin moment and value of the energy gap. The antiferromagnetic semiconductor phase is quite robust against moderate carrier filling with threshold carrier density up to 1.7 x 10(14) electrons/cm(2) to destabilize the phase. The spontaneous AF ordering and strain effect in alpha-graphyne can be well described by the framework of the Hubbard model. Our study shows that it is essential to consider the electronic correlation effect properly in alpha-graphyne and may pave an avenue for exploring magnetic ordering in other carbon allotropes with mixed hybridization of s and p orbitals. (c) 2018 Elsevier Ltd. All rights reserved.