Interface chemistry between 4-aminothiophenol (4ATP) molecule and Zn3P2 surfaces - dataset

Accurate prediction of the structures, stabilities, and electronic structures of hybrid inorganic/organic systems is an essential prerequisite for tuning their electronic properties and functions. Herein, the interface chemistry between 4-aminothiophenol (4ATP) molecule and the (001), (101), and (110) surfaces of zinc phosphide (Zn₃P₂) have been investigated by means of first-principles density functional theory calculation with a correction for van der Waals (vdW) interactions. In particular, the atomic-level insights into the fundamental aspects of the 4ATP adsorption, including the lowest-energy adsorption configurations, binding energetics, structural parameters, and electronic properties are presented.

Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 9 data sheets namely: Bulk-Zn₃P₂-strucure; 4ATP-mol-structure; DOS-bulk-Zn3P2-data; 4ATP-Zn3P2(001)-adsorption; 4ATP-Zn3P2(101)-adsorption; 4ATP-Zn3P2(110)-adsorption; PDOS-naked-surfaces; PDOS-4ATP-surfaces; and Surface-Energies, which provides information on the structural, electronic, surface energies and work function.

Data for the optimized structures for the bulk Zn₃P₂ and the surface+4ATP systems are available in CONTCAR format of the VASP simulation program. Data files are named based on the structure or surfaces on which they are obtained from, e.g., “CONTCAR-bulk-Zn₃P₂” means optimized structure of bulk Zn₃P₂. The CONTCAR files consist of lattice parameter and atomic positions and can be viewed either by MS Office or WordPad. The CONTCAR files for the lowest-energy configurations predicted on the (001), (101) and (110) surface of Zn₃P₂ are provided. The density of states (DOS) data are in 2 columns: first column been the Energy (eV) and second column been the intensity of the DOS (arb. units). This DOS data can be plotted using any plotting software, e.g., xmgrace, excel. Data in the “Surface-energies” sheet contains calculated values of surface energies (in units of Jm^-2) and work function (eV) before and after 4ATP adsorption. The surface energy data can be used in the Wulff shape construction using the GDIS software.

Research results based upon these data are published at   https://doi.org/10.1021/acsomega.9b02736