Chirality-dependent electron redistribution in defective graphene

Researchers have investigated the mechanical and electronic properties of pristine graphene under stress, however, there is little research on the chirality effects on electron distribution in defective graphene under applied stress. Using density functional theory simulations and the Mulliken charge analysis, we study the electronic behavior of an isolated defect in graphene under the uniaxial loading condition for five different chiralities of the lattice. We analyze how chirality and intensity of loading affect the mechanical properties, bond length and bond angle change, and charge distributions surrounding the vacancy. Our results show that there is a uniform pattern for bond length redistribution as well as electron redistribution at all orientation angles and that such bond and electron redistributions are directly correlated. During all simulations, we observe a bond reattachment at higher deformation. In terms of the orientation angle, we demonstrate that increased orientation angle yields changes in the strength, toughness, stiffness, bond distributions, and electronics surrounding a mono vacancy. We also find that differing orientation angles result in different failure processes and speeds.