Energetics of bond-centered hydrogen in strained Si-Si bonds
- 15 January 1995
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 51 (4), 2636-2639
- https://doi.org/10.1103/physrevb.51.2636
Abstract
The energetics of hydrogen incorporation into strained Si-Si bonds are examined using first-principles density-functional-pseudopotential calculations. It is found that an increase in the bond length of the initial Si-Si bond leads to a lower formation energy for the Si-H-Si configuration. A simple linear relationship, describing the change in formation energy as a function of the Si-Si bond length, is presented, which applies to bond-stretching as well as bond-bending distortions. The results are discussed in the context of hydrogen interaction with grain boundaries in polycrystalline silicon.Keywords
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