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Molecular dynamics studies of the bonding properties of amorphous silicon nitride coatings on crystalline silicon
Butler, K.T.; Lamers, M.W.P.E.; Weeber, A.W.; Harding, J.H.
Published by: Publication date:
ECN Solar Energy 20-12-2011
ECN report number: Document type:
ECN-W--11-059 Article (scientific)
Number of pages:

Published in: Journal of Applied Physics (American Institute of Physics), , 2011, Vol.110, p.124905-.

In this paper we present molecular dynamics simulations of silicon nitride, both in bulk and as an interface to crystalline silicon. We investigate, in particular, the bonding structure of the silicon nitride and analyze the simulations to search for defective geometries which have been identified as potential charge carrier traps when silicon nitride forms an interface with silicon semiconductors. The simulations reveal how the bonding patterns in silicon nitride are dependent upon the stoichiometry of the system. Furthermore we demonstrate how having an “interphase”, where the nitrogen content in silicon gradually reduces toward pure silicon across a boundary region, as opposed to an interface where there is an abrupt drop in nitrogen concentration at the boundary, can result in significantly different numbers of certain important carrier trap.

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