Title: Substitutional doping with Fe of the zinc oxide ZnO(10-10) surfaces


Citation
Santos-Carballal D, Cadi-Essadek A-A, de Leeuw NH (2018). Substitutional doping with Fe of the zinc oxide ZnO(10-10) surfaces. Cardiff University. http://doi.org/10.17035/d.2018.0054411689



Access Rights: Data can be made freely available subject to attribution

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk


Cardiff University Dataset Creators


Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2018

Data format: .txt

Software Required: Any text editor.

DOI : 10.17035/d.2018.0054411689

DOI URL: http://doi.org/10.17035/d.2018.0054411689


Description

The substitutional doping with Fe 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 a candidate material for the detection of volatile organic compounds (VOC), which properties can be tuned through doping and decoration with clusters of metal oxide nanoparticles for the highly selective and sensitive detection of ethanol vapours. The data described here are the ASCII files containing the atomic charges, displacements and spin moments of the wurtzite ZnO bulk phase and the pristine as well as the Fe-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/c8ta08985j


Keywords

Electronic Properties, Magnetic properties, Substitutional doping, Surface Chemistry, Wurtzites

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Last updated on 2019-05-02 at 10:23