First-principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP2) Nanocrystal via Surface Functionalisation by 4-Aminothiophenol for Photovoltaic Applications - data

Zinc phosphides (ZnP₂) are emerging as promising absorber materials for photovoltaic applications owing to the abundancy and non-toxicity of the constituent elements and recent investigation has shown optimal electronic band gap and good absorptivity for a monoclinic ZnP2 crystal. A comprehensive comparison between the surface structure, composition, stabilities, morphology, and electronic properties of bare and organically functionalised low Miller index surfaces of monoclinic ZnP2 can hence provide an important insight in the emergent protection strategies against the water adsorption reoccuring upon the exposure to the humid environment. 4-aminothiophenol has shown potential in protecting the inroganic surfaces against water oxidation and it provides multiple binding possibilities due to two different functional groups, SH and NH2. ZnP2 surface and 4-aminothiophenol 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 contains 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 organic functionalisation by 4-aminothiophenol, including the adsorption geometries and energetics are given in the separate Sheets for each of the seven surfaces investigated (001, 010, 011, 100, 101, 110, and 111). In the remaining two Sheets, the elctronic information, namely workfunction and Bader charges, have been collected for both bare and protected low Miller index ZnP2 surfaces. 4-aminothiophenol binding modes (SH-vertical, NH-vertical, or horizontal) 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.

Research results based upon these data are published at https://doi.org/10.1021/acsaem.1c03804