Research output per year
Research output per year
Description
These files are the input and output for the data presented in the paper: "Does Polaronic Self-Trapping Occur at Anatase TiO2 Surfaces?" in Journal of physical chemistry C. Please cite DOI: 10.1021/acs.jpcc.8b09437 when using this data. All calculations are carried out using the CP2K package (https://www.cp2k.org/). The dataset includes full inputs and outputs (including partial decomposed density of states ) for all surfaces as well as electron and hole polarons in different sites.
| Date made available | 2018 |
|---|---|
| Publisher | University of York |
| Date of data production | 2017 - 2018 |
Research output
- 1 Article
-
Does Polaronic Self-Trapping Occur at Anatase TiO2 Surfaces?
Carey, J. J. & McKenna, K. P., 5 Nov 2018, In: Journal of Physical Chemistry C. 122, 48, p. 27540–27553Research output: Contribution to journal › Article › peer-review
Open AccessFile
Projects
- 3 Finished
-
High-throughput screening of polycrystalline solar absorbers (Ext.)
MCKENNA, K. P. (Principal investigator)
1/01/18 → 31/03/21
Project: Research project (funded) › Research
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Optimisation of charge carrier mobility in nanoporous metal oxide films
MCKENNA, K. P. (Principal investigator), CHECHIK, V. (Co-investigator), DOUTHWAITE, R. E. (Co-investigator) & LAZAROV, V. (Co-investigator)
1/01/17 → 31/10/20
Project: Research project (funded) › Research
-
Non-equilibrium electron-ion dynamics in thin metal-oxide
MCKENNA, K. P. (Principal investigator)
1/01/13 → 30/04/18
Project: Research project (funded) › Research