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In this paper, we propose a combined modeling of molecular mechanics (MM) andthe tight-binding (TB) approach, which enables us to study the effect offactors such as external local forces, constraints, and vacancy defects onelectronic transport properties of nanomaterials. Nanostructures selected inthis work are armchair graphene nanoribbons (AGNRs). According to this method,the nanostructure is modeled as a frame, and the beam element is applied forillustrating the covalent interatomic interactions in bonds. In ourcalculations, the terms of torsional, stretching, and bending energies areconsidered. The selected pristine nanoribbon is a metal, and the purpose ofthis study is to find the effects of mechanical loading, the vacancy defectsand their positions on the electrical conductance of the structure. We observethat the presence of vacancy defects in the structure leads to the opening ofan energy gap, which changes the phase of the nanostructure from metal to thesemiconductor. We find that with increasing the number of point defects, theenergy gap size of the strained system grows. Besides, increasing the magnitudeof the local force reduces the conductance, and the energy gap of the system.By changing parameters such as the number of point defects and magnitude localforces, the transport gap of the system can be controlled. The results of thisresearch may be useful in the design of nanoelectromechanical systems.

Highly tunable charge transport in defective graphene nanoribbons under external local forces and constraints: A hybrid computational study