Diffusion Mechanism of Hydrogen in Amorphous Silicon: Ab Initio Molecular Dynamics Simulation
Journal Article
·
· Physical Review Letters
- Vanderbilt University
- ORNL
The mechanism of H migration in amorphous Si has remained an unresolved problem. The main issue is the small activation energy (1.5 eV) relative to the known strength of Si-H bonds (2--3.5 eV). We report first-principles finite-temperature simulations which demonstrate vividly that H is not released spontaneously, as proposed by most models, but awaits the arrival of a floating bond (FB). The 'migrating species' is an FB-H complex, with H jumping from Si to Si and the FB literally floating around it. Migration stops when the FB veers away.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1003228
- Journal Information:
- Physical Review Letters, Vol. 88, Issue 16; ISSN 0031--9007
- Country of Publication:
- United States
- Language:
- English
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