Abstract
The present work is devoted to a numerical modeling of the Raman scattering in pure amorphous silicon. Using the vacancy model, paracrystalline atomistic models with crystalline volume fraction of ∼14% have been generated. Using the anharmonic Keating model as interatomic potential, vibrational eigenmodes have been computed in the harmonic approximation. The density of vibrational states, the photon‐phonon coupling coefficient and the reduced Raman spectrum have been calculated for each structural model. Comparison with Raman scattering measurements has been made from which more insights into the local microstructure of amorphous silicon have been inferred.
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