Strain engineering of low-buckled two-dimensional materials based on tight binding approach

In this paper, the effects of uniaxial strain on the electronic properties of low-buckled (LB) and planar two-dimensional (2D) materials, based on tight binding (TB) approach are theoretically investigated. For the first time, we present a new simple model for calculating strain tensor for a 2D material under uniaxial stress. Not only this new model can predict the strain for planar 2D structures such as armchair graphene nanoribbons (AGNRs) but also for LB 2D structures such as armchair silicene nanoribbons (ASiNRs). We modify nearest neighbor binding parameters to include the effect of hydrogen passivation of dangling bonds. Excellent agreement exists between results obtained based on density functional theory (DFT) and TB calculations.