Breakdown of the vacancy model for impurity-vacancy defects in diamond

R Jones, JP Goss, PR Briddon and S Öberg
Materals Science Forum

The vacancy model for impurity vacancy defects in semiconductors assumes that the ground and low energy excited states are derivable from the four sp3–hybrid orbitals on the atoms bordering the vacancy. There are many cases where this model works but we describe here a counter-example concerning the lowest excited state of the [V-N3] defect in diamond. It is shown that a shallow electron trap, localised outside the vacancy, is involved in the first excited state and responsible for the N2 and N4 optical bands associated with this defect.

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