Role of Chemical Doping in Large Deformation Behavior of Spiral Carbon-Based Nanostructures: Unraveling Geometry-Dependent Chemical Doping Effects

The ever-increasing need for miniaturization of electromechanical devices has led us to exploit the properties of nanomaterials as well as controlling them. Chemical doping is one of the most commonly used techniques for controlling the properties of nanomaterials. Spiral carbon-based nanostructures possess excellent electrical properties, which are highly improved with chemical doping; however, the effect of chemical doping on their mechanical properties is still unknown. In this study, molecular dynamics simulation is conducted to study the effect of random/patterned boron and nitrogen doping in different percentages on the mechanical properties of spiral carbon-based nanostructures. The results show a significant impact of the geometry on the mechanical response of doped spiral nanostructures. Furthermore, increasing the percentage of the chemical doping influences the mechanical behavior of these nanoparticles, which can reduce their extensive stretchability even up to 50%. Chemical doping at the posi...