DFT comparison of structural and electronic properties of (5, 0) zig-zag GaAs nanotube and (5, 0) zig-zag GaSb nanotube

Subject Areas : Journal of Nanoanalysis

Monir  Kamalian ¹ (Department of Physics, Yadegar-e-Imam Khomeini (RAH) shahre rey Branch, Islamic Azad University, 1815163111, Tehran, Iran)

Received: 2021-05-04 Accepted : 2021-05-04 Published : 2021-03-01

Keywords: Gallium Arsenide nanotube Gallium Antimonide nanotube DFT I, V character NDR,

Abstract :

Abstract. The structural, electronic and transport properties of the (5, 0) zig-zagGaAs nanotube and (5, 0) zig-zag GaSb nanotube have been studied by usingDensity Functional Theory (DFT) combined with Non-Equilibrium Green’s Function(NEGF) formalism with TranSIESTA software. The electronic band structure (EBS),density of states (DOS), band gap (BG), current-voltage (I-V) characteristics andquantum conductance curves (dI/dV) of these two structures were studied underlow-bias conditions. The obtained results demonstrate that these two structuresexhibit semiconducting behavior, but the (5, 0) zig-zag GaSb nanotube has asmaller band gap and the highest value of the electron density of states, henceit is an important candidate in the field of infrared-radiation detectors, resonanttunnelling devices and laser diodes. Instead the (5, 0) zig-zag GaAs nanotubeshowed the amazing property of Negative Differential Resistance (NDR) that it hasplayed a vital role in high frequency oscillators, reflection amplifiers, memoriesand switching devices.