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    • Keywords


      Amorphous hydrogenated silicon; radial distribution function; ab initio molecular dynamics; bond angle distribution

    • Abstract


      We have studied structural properties of amorphous hydrogenated silicon usingab 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.

    • Author Affiliations


      Girish R Gupte1 R Prasad1 Vijay Kumar1 2 G L Chiarotti1 3

      1. Department of Physics, Indian Institute of Technology, Kanpur - 208 016, India
      2. Indira Gandhi Centre for Atomic Research, Kalpakkam - 603 102, India
      3. International School of Advanced Studies (SISSA), Trieste, Italy
    • Dates

  • Bulletin of Materials Science | News

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      Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
      Chemical Sciences 2020

      Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
      Physical Sciences 2020

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      Posted on July 25, 2019

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