Passivation of copper in silicon by hydrogen

Document identifier:
Access full text here:10.1103/PhysRevB.72.235205
Keyword: Natural Sciences, Semiconductors, Scientific Computing, Teknisk materialvetenskap - Funktionella material, Naturvetenskap - Fysik, Materials science - Functional materials, Natural sciences - Physics, Hydrogen, Cu, Copper, Si, Silicon, Jahn-Teller effect, Mathematics, Electronic energy levels, Electronic band structure, Lattice vacancies, Impurities, Point defects, Doping, Density functional theory, Beräkningsmatematik, Matematik, Naturvetenskap, Computational Mathematics, Teknisk-vetenskapliga beräkningar
Publication year: 2005
Relevant Sustainable Development Goals (SDGs):
SDG 9 Industry, innovation and infrastructureSDG 3 Good health and wellbeing
The SDG label(s) above have been assigned by


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.


Chris Latham

Luleå tekniska universitet; Matematiska vetenskaper
Other publications >>

M. Alatalo

Department of Electrical Engineering, Lappeenranta University of Technology
Other publications >>

R.M. Nieminen

Laboratory of Physics, Helsinki University of Technology
Other publications >>

R. Jones

School of Physics, University of Exeter
Other publications >>

Sven Öberg

Luleå tekniska universitet; Matematiska vetenskaper
Other publications >>

P.R. Briddon

School of Natural Science, University of Newcastle upon Tyne
Other publications >>

Documents attached

Click on thumbnail to read

Record metadata

Click to view metadata