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

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

Manylion y Set Ddata

Cyhoeddwr: Cardiff University

Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2019

Fformat y data: .txt

Meddalwedd ofynnol: Any text editor.

Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit

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

Disgrifiad

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