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Structural properties of amorphous hydrogenated silicon using ab initio molecular dynamics simulations
Girish Gupte R., R. Prasad, , G. Charotti L.
Published in
1997
Volume: 20
   
Issue: 4
Pages: 429 - 433
Abstract
We have studied structural properties of amorphous hydrogenated silicon using ab initio molecular dynamics simulations. A sample was generated by simulated annealing using periodic boundary conditions with a supercell containing 64 silicon and 8 hydrogen atoms. The radial pair distribution functions for Si-Si, Si-H and H-H have been studied at 300 K and are found to be in good agreement with experimental data. Our results show that hydrogen saturates the dangling bonds and reduces bond strain. We also report existence of Si-H-Si bridge sites which are likely to play an important role in understanding the light induced metastability in this material.
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