Buckling-induced band-gap modulation in zigzag carbon nanotubes

The alteration of the electronic band gap induced by axial compression of single-wall carbon nanotubes was investigated using molecular dynamics simulation. Beyond a critical level of compressive strain, three classes of buckling modes take place depending on the aspect ratio of the system. Among these three classes, two different shell-buckling modes are found to yield contrasting band-gap modulation behavior as a response to axial compression near the buckling threshold. The potential advantage of using shell buckling to induce gap modulations when designing nanotube-based electromechanical devices is also discussed.