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We examine different types of order measured in hydrogenated amorphous silicon (a-Si:H) and their effect on the optical absorption (band gap). We first review previous experimental work determining order on a short-range scale as probed by Raman spectroscopy, and provide, using molecular dynamics simulations, a theoretical explanation for why the band gap increases when this type of ordering is improved. We then present results on a-Si:H films deposited by hot wire chemical vapor deposition (CVD) and plasma enhanced CVD where the short-range order, from Raman spectroscopy, does not change, but order on a larger or medium-range scale does. This order is determined by measuring the width of the first x-ray diffraction peak, and was varied by depositing films at different substrate temperatures and/or different hydrogen dilutions. We find that the film band gap also increases when this type of ordering improves, and we provide a possible mechanism to explain these trends. We also suggest that much of the previous literature showing an increase in band gap with increasing film hydrogen content should be treated with caution, as these works may not have accurately deconvoluted the effects of optical adsorption due to film hydrogenation from those due to both types of lattice ordering. Finally, we argue that this same trend may apply, to a limited extent, to microcrystalline silicon. [ABSTRACT FROM AUTHOR]

Investigates the role of the atomic hydrogen by molecular dynamics simulations of the hydrogen deposition process. Analysis on backscattering events in a-Si:H and C-Si; Displacements of the silicon and hydrogen atoms of the substrate from their initial positions; Techniques used for growing a-Si:H films.

The temperature dependent H-evolution from nano-crystalline silicon is simulated with molecular dynamics. The nano-crystalline silicon model consists of a heterogeneous dispersion of nano-crystallites in an amorphous silicon matrix. An excess H-density occurs at the nano-crystallite surface. Simulations find a low temperature evolution peak at 250–400 °C, where the H-evolution occurs from the surface of the nano-crystallite. In addition there is a higher temperature peak at 700–800 °C. The two-peak feature agrees with H-evolution measurements of H-diluted a-Si:H grown near the phase boundary of crystalline growth. We find that H is released into mobile molecular and bond-centered like configurations. [Copyright &y& Elsevier]