P and B single- and co-doped silicon nanocrystals: Formation and activation energies, electronic and optical properties

We report on an ab initio study of the structural and electronic properties of B and P doped Si nanocrystals (Si-nc). The formation energies (FE) scale with the radius, the activation energies with the inverse radius. The effects of B and P co-doping show that the FE are always smaller than that for the corresponding single-doped cases and that is possible to engineer the photoluminescence properties of Si-nc.