Title: Substitutional doping with Ag of the zinc oxide ZnO(10-10) surfaces - data
Citation
Santos Carballal D, Cadi-Essadek A, de Leeuw NH (2020). Substitutional doping with Ag of the zinc oxide ZnO(10-10) surfaces - data. Cardiff University. https://doi.org/10.17035/d.2019.0081500252
Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence
Access Method: https://doi.org/10.17035/d.2019.0081500252 will take you to the repository page for this dataset, where you will be able to download the data or find further access information, as appropriate.
Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2020
Data format: .txt
Software Required: Any text editor.
Estimated total storage size of dataset: Less than 100 megabytes
DOI : 10.17035/d.2019.0081500252
DOI URL: http://doi.org/10.17035/d.2019.0081500252
The substitutional doping with Ag of the two non-polar terminations of the zinc oxide ZnO(10-10) surface has been investigated using density functional theory (DFT) calculations. Wurtzite ZnO is one of the major components for chemical sensors used to discriminate and detect volatile organic compounds (VOCs) in hazardous environments. The novel surface functionalisation approach followed here included using both transition metal dopant atoms and noble bimetallic alloy nanoparticles to reduce the detection limit of VOCs. The data described here are the ASCII files containing the atomic charges, displacements and spin moments of the Ag-doped ZnO(10-10) surfaces. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP). Research results based upon these data are published at http://doi.org/10.1039/D0TA03224G
Description
Keywords
Electronic Properties, Magnetic properties, Substitutional doping, Surface Chemistry, Wurtzites
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