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

Document Type : Original Research Paper

Author

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

10.22034/jna.2021.681543

Abstract

Abstract. The structural, electronic and transport properties of the (5, 0) zig-zag
GaAs nanotube and (5, 0) zig-zag GaSb nanotube have been studied by using
Density 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 and
quantum conductance curves (dI/dV) of these two structures were studied under
low-bias conditions. The obtained results demonstrate that these two structures
exhibit semiconducting behavior, but the (5, 0) zig-zag GaSb nanotube has a
smaller band gap and the highest value of the electron density of states, hence
it is an important candidate in the field of infrared-radiation detectors, resonant
tunnelling devices and laser diodes. Instead the (5, 0) zig-zag GaAs nanotube
showed the amazing property of Negative Differential Resistance (NDR) that it has
played a vital role in high frequency oscillators, reflection amplifiers, memories
and switching devices.

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