Title: Substitutional doping with Ag of the zinc oxide ZnO(0001) surface - dataset

Santos-Carballal D, Cadi-Essadek A, de Leeuw NH (2019). Substitutional doping with Ag of the zinc oxide ZnO(0001) surface - dataset. Cardiff University. http://doi.org/10.17035/d.2019.0081497456

This data is not currently available because: Intent to publish project results

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: 2019

Data format: .txt

Software Required: Any text editor.

Estimated total storage size of dataset: Less than 100 megabytes

DOI : 10.17035/d.2019.0081497456

DOI URL: http://doi.org/10.17035/d.2019.0081497456

Related URL: https://pubs.acs.org/doi/10.1021/acsami.9b07275


The substitutional doping with Ag of the reconstructed and Zn-deficient zinc oxide ZnO(0001) surface has been investigated using density functional theory (DFT) calculations. Wurtzite ZnO is used in the latest generation of devices for detecting biomarkers during the diagnosis of several diseases as well as for continuous air quality monitoring. Fine-tuning the reactivity of these sensors towards the molecules of interest requires functionalization of their surfaces using metallic dopants and nanoparticles. The data described here are the ASCII files containing the atomic charges and displacements as well as density of states for the pristine and Ag-doped ZnO(0001) surfaces. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).

Research results based upon these data are published at https://doi.org/10.1021/acsami.9b07275


Electronic Properties, Substitutional doping, Surface Chemistry, Wurtzites

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Last updated on 2019-25-07 at 08:59