Abstract
We have employed ab initio techniques to study the structure and dynamics of voids in amorphous Si and hydrogenated amorphous silicon. Reconstruction effects at void surfaces and dynamical effects associated with H are particularly emphasized. We introduce unbonded H into the network, track its diffusive motion, and note a strong tendency for H to attack strained structures in the network. We compare our models to recent NMR experiments. Consistent with these experiments, our results are indicative of a mean proton-proton separation of $1.8\ifmmode\pm\else\textpm\fi{}0.2\text{ }\text{\AA{}}$, and identify the probable bonding configurations of clustered hydrogen in a divacancy giving rise to this separation. We also discuss the role of voids and hydrogen motion on the electronic structure.
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