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Multi‐impurity complexes for n‐type diamond: a computational study
Author(s) -
Eyre R. J.,
Goss J. P.,
Briddon P. R.,
Wardle M. G.
Publication year - 2007
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200776310
Subject(s) - impurity , diamond , yield (engineering) , nitrogen , doping , component (thermodynamics) , phosphorus , materials science , chemistry , chemical physics , crystallography , thermodynamics , metallurgy , physics , optoelectronics , organic chemistry
Doping of diamond using multi‐component, multi‐species structures has been modelled using density functional methods. We find that few combinations of impurities yield donor levels shallower than phosphorus. Complexes involving impurities from the second or lower rows of the periodic table are unbound, and those involving the soluble element nitrogen can often be arranged in passive or even compensating geometries. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)