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. http://doi.org/10.17035/d.2019.0081500252



Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence

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: 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


Description

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


Keywords

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

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Last updated on 2020-14-05 at 09:04