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Structure, energetics, and electrical properties of (3,3) carbon nanotube (CNT) supported on patterned hydrogen terminated Si(001): 2 × 1 surface are studied using density functional theory. Our investigation reveals that an otherwise metallic (3,3) CNT when supported becomes semiconducting with a band gap of ≈0.5 eV due to its strong interaction with the surface. During adsorption, Si-C bonds form at the interface and charges transfer from Si surface to CNT. The Si-C bonds at the interface are partially covalent and partially ionic in nature. Under the application of an external electric field, the bandgap of the supported CNT reduces to zero, hence rendering the system metallic.

Electrical transition of (3,3) carbon nanotube on patterned hydrogen terminated Si(001)-2 × 1 driven by electric field