Theoretical study of intrinsic surface phonons in hydrogenated amorphous silicon

The extra-mode at 214 cm^-1 which is observed in the infrared spectrum of hydrogenated amorphous silicon is interpreted as being due to the presence of small (? 7 atoms) internal surfaces in the samples. Calculations of the phonon density of states at internal surfaces in bulk Si Bethe lattices show a pronounced peak at the edge of the TA band (≈ 210 cm^-1. It is shown that when hydrogen is present the mode is infrared active through a dynamical charge transfer mechanism.