First-principles study of the electronic transport properties in (GaAs)n (n=2-4) nanocluster-based molecular junctions

In this program the geometric structures and electronic transport properties of a series of (GaAs)(n) (n = 2,3,4) clusters are comparatively studied using non-equilibrium Green's function (NEGF) combined with density functional theory (DFT). It is find that all the GaAs nanocluster-based molecular junctions show metallic behavior at low biases ([-2 V, 2 V]) while negative differential resistance (NDR) appears at a certain high bias range. Our calculation shows that the current of (GaAs)(3) nanocluster-based molecular junction is almost the smallest at any bias. The mechanisms of the current-voltage characteristics of all the three molecular junctions are proposed. (C) 2012 Elsevier B.V. All rights reserved.