Examination Of Si-Ge Heterostructure Nanowire Growth Using Monte Carlo Simulation

The process of Si-Ge heterostructures formation in nanowires (NWs) grown by vapor-liquid-solid mechanism was investigated using Monte Carlo simulation. Dependences of catalyst drop composition on temperature, flux intensity and nanowire diameter were obtained. Periodical oscillations of drop composition near mean value were observed. Oscillation results from layer-by-layer growth at the drop-whisker interface and necessity of supersaturation onset to start new layer formation. It was demonstrated that it is impossible to grow atomically abrupt axial heterojunctions via classical vapor-liquid-solid mechanism due to gradual change of catalyst drop composition when switching the fluxes. This phenomenon is the main reason of heterojunction blurriness. Junction abruptness was found to be dependent on nanowhisker diameter: in adsorption-induced growth mode abruptness of heterojunction decreases with diameter and in diffusion-induced mode it increases.