Diatomic-Hydrogen-Complex Diffusion and Self-Trapping in Crystalline Silicon

Abstract

We propose a new metastable diatomic hydrogen complex in crystalline Si. Our ab initio calculations show that the complex is about 1.2 eV more stable than two separated neutral hydrogen atoms in their most energetically favorable configurations. A novel diffusion mechanism, based on metastable and molecular hydrogen-complex formation and dissociation, is presented.