Doping of zigzag carbon nanotubes through the encapsulation of small fullerenes

Abstract

In this work we investigated the encapsulation of C$_20$ and C$_30$ fullerenes into semiconducting carbon nanotubes to study the possibility of bandgap engineering in such systems. Classical molecular dynamics simulations coupled to tight-binding calculations were used to determine the conformational and electronic properties of carbon nanotube supercells containing up to 12 fullerenes. We have observed that C$_20$ fullerenes behave similarly to a p-type dopant while C$_30$ ones work as n-type ones. For larger diameter nanotubes, where fullerene patterns start to differ from the linear arrangements (peapods), the doping features are preserved for both fullerenes, but local disorder plays an important role and significantly alters the electronic structure. The combined incorporation of both fullerene types (hybrid encapsulation) into the same nanotube leads to a behavior similar to that found in electronic junctions in Silicon-based electronic devices. These aspects can be exploited in the design of nanoelectronic devices using semiconducting carbon nanotubes.