Tuning Bandgap of Si-C Heterofullerene-Based Aanotubes by H Adsorption

We theoretically show that H atoms can be chemically adsorbed onto the surface of the Si-C heterofullerene-based nanotubes. The adsorbing energy of the H atom on Si-C heterofullerene-based nanotubes is in the range of 4.28–5.66eV without any barrier for the H atom to approach to the Si-C heterofullerene-based nanotubes. The band-gap of Si-C heterofullerene-based nanotubes can be dramatically modified by introducing dopant states, i.e., there is a transition from semiconductor to conductor of the Si-C heterofullerene-based nanotubes induced by the adsorption of the H atom. These results actually open a way to tune electronic properties of heterofullerene-based nanotubes and thus may propose an efficient pathway for band structure engineering.