Logo of Science Foundation Ireland  Logo of the Higher Education Authority, Ireland7 Capacities
Ireland's High-Performance Computing Centre | ICHEC
Home | News | Infrastructure | Outreach | Services | Research | Support | Education & Training | Consultancy | About Us | Login


Title:Atomistic Structure of Amorphous Silicon Nitride From Classical Molecular Dynamics Simulations
Authors:Ippolito, Mariella, and Simone Meloni, 2011
Abstract: By means of molecular dynamics simulations based on the Billeter et al. [ S. R. Billeter, A. Curioni, D. Fischer and W. Andreoni Phys. Rev. B 73 155329 (2006)] environment-dependent classical force field we studied the structural features of SiNx samples at various stoichiometries. Our results are in good agreement with experimental data and are able to reproduce some features which so far were not reproduced by simulations. In particular, we identified units containing N–N bonds, which are thought to be responsible for an unassigned peak in the radial distribution function obtained from neutron diffraction data and signals observed in electron spin resonance, x-ray photoemission spectroscopy, electron-energy-loss spectroscopy, and optical absorption experiments. We have identified defects which are thought to be responsible for the high concentration of charge traps that makes this material suitable for building nonvolatile memory devices. We analyzed the dependency of the concentration of these defects with the stoichiometry of the sample.
ICHEC Project:Optical properties of nc-Si embedded in a-SiO2
Publication:Physical Review B 83, no. 1 (2011): doi:10.1103/PhysRevB.83.165209
URL: http://prb.aps.org/abstract/PRB/v83/i16/e165209
Status: Published

return to publications list