Singh, Tejinder and Valipa, Mayur S. and Mountziaris, T. J. and Maroudas, Dimitrios. (2007) First-principles theoretical analysis of sequential hydride dissociation on surfaces of silicon thin films. Applied Physics Letters, 90 (25). p. 251915. ISSN 00036951
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We report results from first-principles density functional theory calculations for the mechanism and activation barrier of sequential hydride dissociation on crystalline silicon surfaces and discuss their implications for the surface chemical composition of hydrogenated amorphous silicon (a-Si:H) thin films. We find that, in the presence of fivefold coordinated surface Si atoms, surface trihydride species dissociate sequentially to form surface dihydrides and surface monohydrides via thermally activated pathways with reaction barriers of 0.15–0.55 eV. The results are consistent with our molecular-dynamics simulations on a-Si:H film growth surfaces and with experimental measurements of a-Si:H film surface composition.
| Item Type: | Article |
|---|---|
| InterNano Taxonomy: | Nanomanufacturing Characterization Techniques > Thermal Analysis Nanomanufacturing Processes > Deposition of Nanostructured Films or Nanostructures > Adsorption Nanoscale Objects and Nanostructured Materials > Engineered Molecules Tool development |
| Collections: | Nanomanufacturing Research Collection > Nanomanufacturing Nanoscale Science and Engineering Centers > Center for Hierarchical Manufacturing Nanomanufacturing Research Collection |
| Depositing User: | Moureen Kemei |
| Date Deposited: | 20 Jan 2010 20:30 |
| Last Modified: | 19 Sep 2011 21:39 |
| URI: | http://eprints.internano.org/id/eprint/224 |
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