1. Simulation of hydrogen evolution from nano-crystalline silicon
- Author
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Pan, B.C. and Biswas, R.
- Subjects
- *
SILICON , *NANOCRYSTALS , *MOLECULAR dynamics , *HYDROGEN - Abstract
The temperature dependent H-evolution from nano-crystalline silicon is simulated with molecular dynamics. The nano-crystalline silicon model consists of a heterogeneous dispersion of nano-crystallites in an amorphous silicon matrix. An excess H-density occurs at the nano-crystallite surface. Simulations find a low temperature evolution peak at 250–400 °C, where the H-evolution occurs from the surface of the nano-crystallite. In addition there is a higher temperature peak at 700–800 °C. The two-peak feature agrees with H-evolution measurements of H-diluted a-Si:H grown near the phase boundary of crystalline growth. We find that H is released into mobile molecular and bond-centered like configurations. [Copyright &y& Elsevier]
- Published
- 2004
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