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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 position of the pentagon/heptagon defects of nanostructures has led to interesting mechanical behavior in addition to electrical properties. Thus, using a combination of a couple of methods such as chemical doping and changing the geometry of the spiral carbon-based nanostructures opens a new avenue to control the properties of these nanostructures in proportion to their electromechanical applications.

The electrostatic heatmap of hetero-nanotube confirms that the implementation of the outer wall led the liquid–solid quasi-phase transition of single-file water chain in the long CNT (5,5).