Factors Responsible for the Stability and the Existence of a Clean Energy Gap of a Silicon Nanocluster

We present a critical theoretical study of electronic properties of silicon nanoclusters, in particular the roles played by symmetry, relaxation, and hydrogen passivation on the the stability, the gap states and the energy gap of the system using the order-N [O(N)] non-orthogonal tight-binding molecular dynamics and the local analysis of electronic structure. We find that for an unrelaxed cluster with its atoms occupying the regular tetrahedral network, the presence of undistorted local bonding configuration is sufficient for the appearance of a small clean energy gap. However, the energy gap of the unrelaxed cluster does not start at the highest occupied molecular orbital (HOMO). In fact, between the HOMO and the lower-edge of the energy gap, localized dangling bond states are found. With hydrogen passivation, the localized dangling bond states are eliminated, resulting in a wider and clean energy gap. Relaxation of these hydrogen passivated clusters does not alter either the structure or the energy gap appreciably. However, if the silicon clusters are allowed to relax first, the majority of the dangling bonds are eliminated but additional defect states due to bond distortion appear, making the energy gap dirty. Hydrogen passivation of these relaxed clusters will further eliminate most of the remnant dangling bonds but no appreciable effect on the