Stability of electronic states of the vacancy in diamond

Abstract

The vacancy in diamond is a fundamental defect which has been studied theoretically and experimentally for forty years. However, although early theories (Coulson C A and Kearsley M J 1957 Proc. R. Soc. A 241 433) were extremely successful in explaining the nature of the ground state of the neutral defect and the Jahn - Teller distortion expected (Lannoo M and Stoneham A M 1968 J. Phys. Chem. Solids 29 1987), there are still several questions which have not been answered satisfactorily. In particular, the many-electron effects and configuration interaction are vital. They determine not only the order of electronic levels in the vacancy, but also the best-known optical transition, GR1, which cannot be expressed in terms of one-electron levels alone. We bring together much of the detailed recent experimental data on the different charge states and excited states of the vacancy to build up a simple empirical model of the defect. We show that the stability of the states and their photoconductivity, or lack of it, can be reproduced. We can predict that other states of the neutral vacancy, observable by EPR, lie very close above the ground state, and another high-energy optical transition might be detectable.