Ab-initio calculations on the structural and electronic transport properties of five-atom GaN clusters

Abstract

The structural and electronic transport properties of [Formula: see text] clusters are studied based on density functional theory (DFT). Their most stable structures are proved to be planar by the particle swarm optimization (PSO) algorithm, and have decreasing binding energies with the increasing number of Ga atom in clusters. The electronic transport properties of these clusters connected with two Al(1 0 0) electrodes are calculated by combining nonequilibrium Green’s-function (NEGF) with DFT. Most of them have an equilibrium conductance of above [Formula: see text], except for [Formula: see text]. Negative differential resistance (NDR) phenomenon of different level is observed in their I–V curves in bias ranges of from [Formula: see text] to [Formula: see text] V and from 0.7 to 1.1 V.