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Diffusion and desorption of SiH3 on hydrogenated H:Si(100)-(2x1) from first principles

Abstract:

We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of crystalline silicon by plasma-enhanced chemical vapor deposition. Preliminary searches for migration mechanisms have been performed using metadynamics simulations. Local minima and transition states have been further refined by using the nudged-elastic-band method. Barriers for diffusion from plausible adsorption s...

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Publisher copy:
10.1103/PhysRevB.76.245309

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
Physical Review B
Volume:
76
Issue:
24
Pages:
245309
Publication date:
2008-03-28
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
URN:
uuid:515ef3bf-9c23-4a93-ae34-4f65f497f619
Source identifiers:
289285
Local pid:
pubs:289285
Language:
English
Keywords:

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