Configurations of nuclei in Au-catalyzed Si nanowire growth: a first-principles study

摘要

The configurations of nuclei in Au catalyzed Si nanowire growth were investigated through an ab-initio-thermodynamic-combined approach. We discussed the relation between the configurations and formation energies of the lateral walls of the nucleus in nanowire growth numerically by the classical nucleation theory. The nucleation model was parameterized by the formation energies of surfaces, interfaces and steps calculated in first-principles methods. The configurations of the nuclei were determined by the Wulff theorem. Moreover, we found configurations of the nuclei are different in two different Si-Au contact structures. This study provides an important basis to understand the step-flow process in nanowire growth.