Singh, Tejinder and Mountziaris, T.J. and Maroudas, Dimitrios. (2008) First-principles theoretical analysis of dopant adsorption and diffusion on surfaces of ZnSe nanocrystals. Chemical Physics Letters, 462 (4-6). pp. 265-268. ISSN 00092614
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We report results from a detailed analysis of dopant adsorption and diffusion on surfaces of ZnSe nanocrystals and discuss their implications for dopant incorporation into the growing nanocrystals. Using first-principles density functional theory calculations, we find that the binding energy for Mn dopant adsorption onto various surface sites of the dominant dopable surface, ZnSe(001)-(2 x 1), increases with increasing dopant surface concentration. Due to low activation barriers, dopant atoms can migrate fast along the Se dimer rows without substantial surface relaxation, while their diffusion across the dimer rows is governed by a high-barrier pathway.
| Item Type: | Article |
|---|---|
| InterNano Taxonomy: | Nanomanufacturing Processes > Deposition of Nanostructured Films or Nanostructures > Adsorption Nanoscale Objects and Nanostructured Materials > Nanoparticles > Nanocrystals |
| Collections: | Nanomanufacturing Research Collection > Nanomanufacturing Nanoscale Science and Engineering Centers > Center for Hierarchical Manufacturing Nanomanufacturing Research Collection |
| Depositing User: | Moureen Kemei |
| Date Deposited: | 25 Jan 2010 16:06 |
| Last Modified: | 19 Sep 2011 21:06 |
| URI: | http://eprints.internano.org/id/eprint/228 |
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