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

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