Investigation of structural, electronic and transport properties of III-V nanotubes using by Density Functional Theory

In this study, the structural, electronic and transport properties of the (5, 0) zig-zag BN, GaAs, GaN, GaP, InN and InP nanotubes have been studied using Density Functional Theory (DFT) combined with Non-Equilibrium Green’s Function (NEGF) formalism with SIESTA software. The electronic band structure, density of states (DOS), current-voltage (I-V) characteristics and quantum conductance curves (dI/dV) of these structures were studied under low-bias conditions. The obtained results demonstrate that all of these structures exhibit semiconducting behavior but the (5, 0) zig-zag GaP nanotube has an indirect band gap which makes it suitable to use for full color displays. Instead the (5, 0) zig-zag GaAs nanotube has a smaller band gap, the highest value of the electron density of states and it showed the amazing property of Negative Differential Resistance (NDR). Therefore, it is an important candidate to use in high-speed optoelectronic devices, high-speed switching devices and high frequency oscillators.