Si-P-H complexes in crystal silicon: A theoretical study

Abstract

Complexes formed by silicon, hydrogen, and phosphorus atoms in crystalline silicon have been studied by an ab initio Hartree-Fock method in a cluster approach. Three hydrogen equilibrium sites have been obtained, with quite different passivation efficiencies. An estimate of the bending- and stretching-mode energies of the hydrogen atom is obtained by an analysis of the cluster normal modes. Finally, an additional local minimum in boron-doped silicon is reported.