The effect of vacancies upon the doping of Si nanocrystals with B atoms was examined. The electronic structure problem was solved in real space by using pseudopotentials constructed within density functional theory. In the absence of vacancies, it was found that it was energetically favourable for B dopants to be placed at or near the nanocrystal surface. However, in the presence of a vacancy, the B dopant could be stabilized within the nanocrystal as the vacancy effectively relieves the dopant induced stress.

Vacancies and B Doping in Si Nanocrystals. J.H.Eom, T.L.Chan, J.R.Chelikowsky: Solid State Communications, 2010, 150[1-2], 130-2