Substitutional doping with Ag of the zinc oxide ZnO(10-10) surfaces - data

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).