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 Greenʼs 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 ([−2V,2V]) 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.