First principle study of structural and electronic transport properties for electrically doped zigzag single wall GaAs nanotubes

Emerging trend in semiconductor nanotechnology motivates to design various crystalline nanotubes. The structural and electronic transport properties of single walled zigzag Gallium Arsenide nanotubes have been investigated using Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) based First Principle formalisms. Structural stability and enhanced electronic transmission property of Gallium Arsenide nanotubes (NT’s) have been analyzed for the chiral vector ۳£n£۷. This analysis based on the Perdew Burke Ernzerhoff type of parameterization along with Generalized Gradient Approximation (GGA) procedure. Several structural properties like dependency of diameter along with bond length, buckling and band gap have been analyzed. The investigation confirms that buckling property and bond length of these nanotubes decreases as the diameter of the tubes are increasing. It has been observed that (۷, ۰) nanotube is being considered as most stable nanotube among all.  Binding energy also increases with the increasing diameter of the tubes. This two probe experiment is being carried out at room temperature when two opposite bias voltages have given at the end of these nanotubes using electrical doping procedure. Introducing this procedure a potential drop has been created between the two electrodes’ chemical potential level. Due to this potential drop, the device performance has been enhanced and results in the flow of high conducting current through the central part of the NTs’.

Keywords:

Chiral Vector , DFT , GaAs , Nanotube , NEGF