The optical absorption of the neutral vacancy in diamond

Abstract

Optical absorption by the neutral vacancy in diamond has been predicted to occur between the ground 1E state and the 1T2 excited state. Both these states are orbitally degenerate and should show Jahn Teller distortions. We have calculated the Huang-Rhys Factor for the transition (the fraction of the intensity in the zero phonon line) and the first and second moments of the absorption band. Also we discuss the response of the zero phonon line to externally applied stresses. Our model assumes that the vacancy interacts with just six modes, corresponding to the normal modes of the neighbours of the vacancy. The coupling of the electronic and nuclear motion is estimated from an LCAO model.The results are compared with observations of the GR1 band, which has been attributed to the vacancy. The predicted Huang-Rhys factor S ~ 3.7 and the first and second moments of the band support this identification. Further our model predicts that luminescence from this band should be unpolarised, as observed. However the predicted stress splitting of the zero phonon line differs from that observed. Possible explanations of this are discussed.