Determining interface structures in vertically aligned nanocomposite films
Publication Date
2019-06-01Journal Title
APL Materials
ISSN
2166-532X
Publisher
AIP Publishing LLC
Volume
7
Issue
6
Type
Article
This Version
AM
Metadata
Show full item recordCitation
Zhu, B., Schusteritsch, G., Lu, P., Macmanus-Driscoll, J., & Pickard, C. (2019). Determining interface structures in vertically aligned nanocomposite films. APL Materials, 7 (6)https://doi.org/10.1063/1.5099204
Abstract
Vertically aligned nanocomposites (VANs) films have self-assembled pillar-matrix nanostructures. Owing to their large area-to-volume ratios, interfaces in VAN films are expected to play key roles in inducing functional properties, but our understanding is hindered by limited knowledge about their structures. Motivated by the lack of definitive explanation for the experimentally-found enhanced ionic conductivity in Sm-doped-CeO₂/SrTiO₃ VAN films, we determine the structure at vertical interfaces using random structure searching and explore how it can affect ionic conduction. Interatomic potentials are used to perform the initial searching, followed by first-principles calculations for refinement. Previously unknown structures are found, with lower energy than that of an optimized hand-built model. We find a strongly distorted oxygen sub-lattice which gives a complex landscape of vacancy energies. The cation lattice remains similar to the bulk phase, but has a localized strain field. The excess energy of the interface is similar to that of high angle grain boundaries in SrTiO₃.
Sponsorship
China Scholarship Council
Cambridge Commonwealth, European and International Trust
Funder references
EPSRC (EP/P007767/1)
EPSRC (EP/J010863/2)
EPSRC (EP/P022596/1)
Royal Society (WM150023)
European Commission Horizon 2020 (H2020) ERC (779444)
Embargo Lift Date
2022-05-30
Identifiers
External DOI: https://doi.org/10.1063/1.5099204
This record's URL: https://www.repository.cam.ac.uk/handle/1810/293266
Rights
All rights reserved