The electronic configuration and the conductance of silicon nanograins: An application of the scattering approach

The purpose of this study is the assessment of the properties of the electronic structure and of the transport characteristics of silicon nanostructures of a size comparable with the experimental ones. Accordingly, crystalline columnar grains, sandwiched between two adsorbing aluminum contacts, with a size of several hundreds atoms and linear dimensions up to a few nanometers, have been considered. The calculation method elaborates on the scattering approach, as reported in the recent chemical literature, using the extended Hückel theory for the evaluation of either the electronic charge or the transmission function. The calculations show that the binding energy has bulk-like features, i.e. its size dependence has a nearly flat asymptote with a value close to the cohesive energy of the solid. However the effect of the loosely coordinated boundary atoms is perceptible even at the sizes few hundreds atoms and produces an oscillatory behaviour of the binding energy. The comparison between this energy and the conductance indicates that both quantities increase at the same sizes and therefore the orbitals of the loosely bounded atoms are the important conductive channels.