The migration of self-interstitials in germanium

Abstract

Molecular clusters of varying sizes from 65 to 82 atoms were used in the self-consistent semi-empirical molecular orbital method to calculate the total energies for the different interstitial configurations at different charge states of Ge. Relaxations were made for each calculation so that the most stable configurations were obtained. We found that the possible diffusion path for the positively charged interstitial is THT with a barrier height of 2 eV. The preferred diffusion path for neutral and negatively charged states is XTX with barrier heights varying from 0.58 to 1.45 eV. The Bourgoin-Corbett mechanism is found to be possible for p-type Ge. © 1990.