Browse by author
Lookup NU author(s): Professor Patrick Briddon
Full text for this publication is not currently held within this repository. Alternative links are provided below where available.
The structures and energies of model defects consisting of copper and hydrogen in silicon are calculated using the AIMPRO local-spin-density functional method. For isolated copper atoms, the lowest energy location is at the interstitial site with Td symmetry. Substitutional copper atoms are found to adopt a configuration with D2d symmetry. We conclude that the symmetry is lowered from Td due to the Jahn-Teller effect. Interstitial hydrogen atoms are found to bind strongly to substitutional copper atoms with an energy that is more than the difference in formation energy over the interstitial site for Cu. The resulting complex has C2v symmetry in the -2 charge state where the H atom is situated about 1.54 Å away from the Cu atom in a [100] direction. In other charge states the symmetry of the defect is lowered to Cs or C1. A second hydrogen atom can bind to this complex with nearly the same energy as the first. Two structures are found for copper dihydride complexes that have nearly equal energies; one with C2 symmetry, and the other with Cs symmetry. The binding energy for a third hydrogen atom is slightly more than for the first. Calculated electronic levels for the model defects relative to one another are found to be in fair to good agreement with experimental data, except for the copper-dihydride complex. The copper trihydride complex has no deep levels in the bandgap, according to our calculations. © 2005 The American Physical Society.
Author(s): Latham CD, Alatalo M, Nieminen RM, Jones R, Oberg S, Briddon PR
Publication type: Article
Publication status: Published
Journal: Physical Review B
Year: 2005
Volume: 72
Issue: 23
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
URL: http://dx.doi.org/10.1103/PhysRevB.72.235205
DOI: 10.1103/PhysRevB.72.235205
Notes: Article no. 235205 11 pages
Altmetrics provided by Altmetric
