Theoretical study on effect of radial and axial deformation on electron transport properties in a semiconducting Si-C nanotube

We investigate electron transport properties in a deformed (8, 0) silicon carbide nanotube by applying self consistent non-equilibrium Green's function formalism in combination with the density-functional theory to a two-probe molecular junction constructed from deformed nanotube. The results suggest significant reduction in threshold voltage in the case of both radially compressed and axially elongated (8, 0) SiCNTs, a large difference in current-voltage characteristics was observed. Analysis of frontier molecular orbitals (FMO) and transmission spectrum show bandgap reduction in deformed nanotubes. Deformation introduces electronic states near the Fermi level, enhancing the conduction properties of (8, 0) SiCNT. The FMOs and the orbitals corresponding to peaks in T(E) around Fermi level obviously has some major contributions from the deformed site. However, localization of the electronic state near the Fermi level is weak in (8, 0) SiCNT, possibly because of its large bandgap.