Electronic Properties of Hydrogenated Single Walled GaAs Nanotubes

The present paper is a theoretical analysis of structural and electronic properties of isolated single walled GaAs nanotubes (GaAs SWNTs). The density functional theory based ab-initio approach has been used for the analysis of GaAs SWNTs with tube indices (3, 0) to (16, 0). The generalized gradient approximation with revised Perdew Burke Ernzerhoff type parameterization has been used for total energy minimization. The stability of nantubes has been discussed in terms of its binding energy and confirms the (16, 0) GaAs NT as the most stable one with highest binding energy. The study finds that the band gap increases with the increase in tube diameter below chirality (11, 0) and beyond that gradually decreases. Effect of H-passivation has also been analyzed through one edge as well as both edge H-terminated GaAsNT, shows a transformation of its semiconducting behavior to metallic one.