Electronic and structural properties of vacancy and self-interstitial defects in germanium

Abstract

The electronic and structural properties of an isolated vacancy and self-interstitial defects in germanium are studied through ‘parameter free’ calculations. We analyze the lattice relaxations and Jahn–Teller distortions for several charge states. Our results for ionization levels of the Ge-vacancy are in fair agreement with experimental results. In contrast to the silicon vacancy we obtain that the germanium vacancy does not present an Anderson negative-U. For the self-interstitial defect we obtain, similarly to silicon, that the lowest-energy configuration is the split dumbbell configuration.