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Elucidating the atomistic mechanisms driving self-diffusion of amorphous Si during annealing

I. Santos, L. Pelaz, L. A. Marqués and L. Colombo

Physical Review B 83, 153201 (2011)

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Abstract:

We have analyzed the atomic rearrangements underlying self-diffusion in amorphous Si during annealing using tight-binding molecular dynamics simulations. Two types of amorphous samples with different structural features were used to analyze the influence of coordination defects. We have identified several types of atomic rearrangement mechanisms, and we have obtained an effective migration energy of around 1 eV. We found similar migration energies for both types of samples, but higher diffusivities in the one with a higher initial percentage of coordination defects.

DOI: 10.1103/PhysRevB.83.153201

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Funded by:

• TEC2008-06069: Multi-scale modeling and simulation of Si processes for nanometric devices,
  
• VA011A09: Atomistic simulation of defects in Ge: from materials properties to technological processes,
  
• HPC-EUROPA2 under Project No. 228398 with the support of the European Commission Capacities Area - Research Infrastructures Initiative.

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