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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15 December 2011
Research Article|
December 20 2011
Molecular dynamics studies of the bonding properties of amorphous silicon nitride coatings on crystalline silicon
Keith T. Butler;
Keith T. Butler
a)
1Department of Materials Science and Engineering, Sir Robert Hadfield Building, Mappin Street, Sheffield, S13JD,
United Kingdom
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Machteld P. W. E. Lamers;
Machteld P. W. E. Lamers
2ECN Solar Energy, NL-1755 ZG, Petten,
The Netherlands
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Arthur W. Weeber;
Arthur W. Weeber
2ECN Solar Energy, NL-1755 ZG, Petten,
The Netherlands
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John H. Harding
John H. Harding
1Department of Materials Science and Engineering, Sir Robert Hadfield Building, Mappin Street, Sheffield, S13JD,
United Kingdom
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Keith T. Butler
1,a)
Machteld P. W. E. Lamers
2
Arthur W. Weeber
2
John H. Harding
1
1Department of Materials Science and Engineering, Sir Robert Hadfield Building, Mappin Street, Sheffield, S13JD,
United Kingdom
2ECN Solar Energy, NL-1755 ZG, Petten,
The Netherlands
a)
Electronic mail: [email protected].
J. Appl. Phys. 110, 124905 (2011)
Article history
Received:
June 21 2011
Accepted:
November 05 2011
Citation
Keith T. Butler, Machteld P. W. E. Lamers, Arthur W. Weeber, John H. Harding; Molecular dynamics studies of the bonding properties of amorphous silicon nitride coatings on crystalline silicon. J. Appl. Phys. 15 December 2011; 110 (12): 124905. https://doi.org/10.1063/1.3670068
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