Bonding of hydrogen to weak Si-Si bonds
- 15 February 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 45 (7) , 3366-3371
- https://doi.org/10.1103/physrevb.45.3366
Abstract
Results of an Iab initioP investigation of the bonding of hydrogen to strained silicon-silicon bonds are reported. In particular, the effect of a bond-angle distortion is studied by introducing a lateral displacement of atomic planes in a supercell configuration. Compared to the normal bond-centered site, the hydrogen binding energy increases with strain by up to 1.5 eV and the hydrogen favors an asymmetrical site. The results are related to the bonding of hydrogen in amorphous silicon.Keywords
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