Journal
PHYSICAL REVIEW LETTERS
Volume 100, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.100.046105
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Car-Parrinello simulations and static density-functional theory calculations reveal how hydrogen promotes growth of epitaxial, ordered Si films in plasma-enhanced chemical vapor deposition at low-temperature conditions where the exposed Si(001)-(2 x 1) surface is fully hydrogenated. Thermal H atoms, indeed, are shown to selectively etch adsorbed silyl back to the gas phase or to form adsorbed species which can be easily incorporated into the crystal down to T similar to 200 degrees C and start diffusing around T similar to 300 degrees C. Our results are well consistent with earlier experiments.
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