Room-temperature mechanical and electronic transport properties in locally strained graphene devices during crack propagation

This study investigates the mechanical and electronic transport properties of zigzag graphene devices (ZGDs) and armchair graphene devices (AGDs) under local tensile strain at room-temperature using molecular dynamics (MD) simulations combined with tight-binding (TB) and nonequilibrium Green’s function (NEGF) approaches. The devices are first thermally equilibrated at 300 K, followed by the application of local tensile strain and edge-driven loading. The resulting atomic configurations are used to analyze electron transport characteristics, including the effects of crack propagation during fracture. Our results demonstrate that both elevated temperature and applied strain reduce the transmission coefficient and electronic conductance. However, metallicity persists in ZGDs due to robust edge states, while AGDs exhibit semiconducting behavior with a tunable band gap. Stress–strain analyses highlight differences in elastic modulus, fracture strength, and strain limits depending on loading conditions, particularly in relation to crack propagation mechanisms. The results clarify the relationship between local deformation, fracture evolution, and electronic transport in graphene devices, thereby providing atomistic insight into strain-dependent nanoelectronic and nanoelectromechanical systems.