Abstract
Abstract A hand-built continuous random-network structural model of a-Si: H has been constructed. The model contains 800 Si atoms and 84 H atoms in the monohydride form. We have investigated possible ways of incorporating hydrogen. We have found that the amorphous silicon matrix is interwoven by micropores, which are mainly of an open type and their internal surfaces are covered by the H atoms. The model was relaxed with respect to Keating forces. Various structural characteristics, density, radial distribution functions, X-ray and neutron diffraction intensities, and also proton nuclear magnetic resonance line shape have been calculated and compared with accessible experimental data. We have found that the presence of hydrogen lowers the deformation energy per silicon atom in comparison with pure a-Si, as represented by the Polk model.
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