Insights from Density Functional Theory Calculations into the Effects of the Adsorption and Dissociation of Water on the Surface Properties of Zinc Diphosphide (ZnP2) Nanocrystals - data

Zinc phosphide (ZnP2) is an emerging absorber material for photovoltaic applications owing to its abundancy and non-toxic nature. A comprehensive comparison between the surface structure, composition, stabilities, morphology, and electronic properties of bare and hydrated/hydroxylated low Miller index surfaces can provide an important insight in the emergent structural and electronic properties upon the exposure of ZnP2 to humid environment. Surface and adsorption descriptors obtained by means of density functional theory (DFT) calculations are collected in one .xlsx file. As surfaces are built from the bulk, first data Sheet has lattice vectors, coordinates, and total free energy of the optimised monoclinic cell with bulk ZnP2. Lattice constant is given as a scaling factor for the accompanying lattice vectors, followed by the number of atoms and their coordinates. Next Sheet contain the same information on geometry and free energy of the DFT optimised seven low Miller index surfaces of monoclinic ZnP2. Mechanistic insights into the fundamental aspects of water adsorption and dissociation, including the adsorption geometries, energetics, and workfunctions are given in the three separate Sheets. Adsorption positions and number of water molecules adsorbed have been stated alongside the structural, energetic, and electronic information of every system. All data has been generated through the DFT calculations as implemented in the VASP code, and therefore all the information is in the form as provided by the software.