Electronic property and charge carrier mobility of one-dimensional nanowires consisting of C-20 cages

摘要

This work presented theoretical studies on the one-dimensional (1D) nanowires constructed from fullerene C-20 cages based on first-principle calculations. The relative energies, electronic, charge transport, and mechanical properties of the 1D nanowires were investigated systemically and in detail. It is found that formations of the C-20 nanowires built from isolated cages were all energetically favorable. They also exhibit high kinetic stability according to molecular dynamics simulations. Although they were all constructed with C-20 cages as building blocks, NW-2-NW-6, and NW-9 are semiconductors, whereas NW-1, NW-7, and NW-8 exhibit metallic property. Thus the metallic/semiconducting properties of the 1D C-20 nanowires can be mainly determined by the connecting patterns. High charge mobility was revealed for the 1D C-20 nanowires based on the deformation potential theory and effective mass approach. Further understanding of the charge mobility is achieved with the aid of crystal orbital analyses. Moreover, the mechanical property of the 1D C-20 nanowires was also studied based on the results of Young's modulus.