Doping of Si nanoparticles: the effect of oxidation

TL;DR

This study uses first-principles calculations to explore how boron and phosphorus dopants distribute in oxidized silicon nanoparticles, revealing implications for enhancing doping efficiency through thermal annealing.

Contribution

It provides new insights into dopant segregation behavior in oxidized Si nanoparticles, highlighting differences between P and B incorporation.

Findings

P prefers the silicon core, B is stable in Si and SiO2 regions

Thermal annealing can improve P doping efficiency in oxidized Si nanoparticles

Segregation behavior differs from H-terminated nanocrystals

Abstract

The preferred location of boron and phosphorus in oxidized free-standing Si nanoparticles was investigated using a first-principles density functional approach. The calculated formation energies indicate that P should segregate to the silicon core, whereas B is equally stable in the Si and SiO_2 regions. Our models thus suggest that, in contrast with nanocrystals with H-terminated surfaces, the efficiency of phosphorus incorporation in oxidized Si nanoparticles can be improved by thermal annealing.