Approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon with inner voids

Details Approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon with inner voids Approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon with inner voids

1998-10-17

arxiv.org/abs/cond-mat/9810215v1

Physics

Condensed Matter

Disordered Systems and Neural Networks

15 pages with 6 PS figures, to appear in PRB in December 1998

Scientific paper

10.1103/PhysRevB.58.15325

We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a starting point for our a-Si:H models with voids that were made by removing a cluster of silicon atoms out of the bulk and terminating the resulting dangling bonds with hydrogens. Our calculation shows that the presence of voids leads to localized low energy (30-50 cm^{-1}) states in the vibrational spectrum of the system. The nature and localization properties of these states are analyzed by various visualization techniques.

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