Structural, Mechanical, and Electromechanical Properties of Zigzag‐Shaped Carbon Nanotube Pairs

Owing to structural anisotropy, arrangement of two zigzag‐shaped carbon nanotubes (Z‐CNTs) exhibits distinct configurations compared to their single‐walled CNT counterparts. Using the first‐principles calculations, a side‐by‐side and antiparallel Z‐CNT pair is predicted. Compared with its single Z‐CNT counterpart, mechanical strengths of the Z‐CNT pairs are enhanced due to the interaction between the Z‐CNTs, including Young's modulus and intrinsic strength. In addition, the Z‐CNT pairs demonstrate prominent electromechanical effects where the bandgap can be engineered by tensile strain, further resulting in a semiconductor‐to‐metal or metal‐to‐semiconductor transition. The transition between semiconductor and metal allows the Z‐CNT pairs to serve as promising electromechanical switches in nanoelectronics.