Multi-impurity complexes for n-type diamond: a computational study

RJ Eyre, JP Goss, PR Briddon and MG Wardle
Physica Status Solidi A

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.

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