Structure of hydrogenated amorphous silicon fromabinitiomolecular dynamics
- 15 September 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 44 (11) , 5908-5911
- https://doi.org/10.1103/physrevb.44.5908
Abstract
We have generated a model of hydrogenated amorphous silicon by first-principles molecular dynamics. Our results are in good agreement with the available experimental data and provide new insight into the microscopic structure of this material. The calculation lends support to models in which monohydride complexes are prevalent, and indicates a strong tendency of hydrogen to form small clusters.Keywords
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