Diatomic-Hydrogen-Complex Diffusion and Self-Trapping in Crystalline Silicon
- 20 February 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 62 (8) , 937-940
- https://doi.org/10.1103/physrevlett.62.937
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.Keywords
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