Size dependence of band gaps in silicon nanostructures

Abstract

The size dependence of the energy band gap for hydrogen saturated silicon clusters, wires and slabs are calculated using all electron density functional theory. The hydrogen saturation is considered as a model for a wider band gap insulator enclosing the silicon structures. With this perspective in mind, an effective mass model with finite barriers for both valence and conduction band is found to semiquantatively account for the numerical findings.