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A Study of Local and Extended Migration of H and Defects in a-Si by Molecular Dynamics Simulations
Published online by Cambridge University Press: 10 February 2011
Abstract
We report on extensive molecular dynamics (MD) simulations on a-Si:H for up to 5 Ps using the ab initio code of Sankey and Drabold. The supercells contain about 70 atoms and only one defect in order to minimize defect-defect interaction. Simulations on supercell samples that originally contain one bond centered (BC) H in an otherwise defect free sample exhibit BC to BC diffusion as in c-Si. However, we also observe localized motion of defects and H atoms on a very fast time scale that probably has been observed in several experiments.
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- Copyright © Materials Research Society 1996
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