Vibrational frequencies of Si-P-H complexes in crystalline silicon: A theoretical study.

Abstract

Atomic complexes formed by silicon, hydrogen, and phosphorus in crystalline silicon have been studied by using the pseudopotential-density-functional method in a supercell approach. The bending and the stretching H mode energies have been estimated for the stable and the metastable sites of the H atom. Their values for the stable H site (i.e., the antibonding silicon one) are in very good agreement with those of two infrared-absorption lines.