Nanofilm versus Bulk Polymorphism in Wurtzite Materials
We generate a wide range of hexagonal sheet-based ZnO polymorphs inspired by enumeration of their characteristic underlying nets. Evaluating the bulk and nanofilm stabilities of these structures with ab initio calculations allows for an unprecedented overview of (nano)polymorphism in wurtzite materi...
| Authors: | , |
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| Format: | article |
| Status: | Published version |
| Publication Date: | 2013 |
| Country: | España |
| Institution: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repository: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:2445/133319 |
| Online Access: | https://hdl.handle.net/2445/133319 |
| Access Level: | Open access |
| Keyword: | Biofísica Nanociència Biophysics Nanoscience |
| Summary: | We generate a wide range of hexagonal sheet-based ZnO polymorphs inspired by enumeration of their characteristic underlying nets. Evaluating the bulk and nanofilm stabilities of these structures with ab initio calculations allows for an unprecedented overview of (nano)polymorphism in wurtzite materials. We find a rich low energy nanofilm polymorphism with a totally distinct stability ordering to that in the bulk. From this general basis we provide new insights into structural transitions observed during epitaxial growth and predictions for nanofilm stability with varying strain or thickness. |
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