Title: Unravelling the early oxidation mechanism of zinc phosphide (Zn3P2) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation

Dzade NY (2020). Unravelling the early oxidation mechanism of zinc phosphide (Zn3P2) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation. Cardiff University. http://doi.org/10.17035/d.2019.0088117956

Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2020
Coverage start date: 01/01/2019
Coverage end date: 18/11/2019
Data format: xlsx
Software Required: VESTA and P4VSP software for viewing the CONTCAR data
Number of Files In Dataset: 1
DOI: 10.17035/d.2019.0088117956


Zinc phosphide (Zn3P2) is a novel earth-abundant photovoltaic material with a direct bandgap of 1.5 eV. Herein, the incipient oxidation mechanism of the (001), (101), and (110) Zn3P2 surfaces in the presence of oxygen and water, which severely limits the fabrication of efficient Zn3P2-based photovoltaics has been investigated in detail by means of dispersion-corrected density functional theory (DFT-D3) calculations. The fundamental aspects of the oxygen and water adsorption, including the initial adsorption geometries, adsorption energies, structural parameters, and electronic properties are presented and discussed. A chemical picture and origin of the initial steps of Zn3P2 are proposed through Bader population analyses.

Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 10 datasheets namely: Bulk-Zn3P2-strucure; DOS-bulk-Zn3P2-data; Adsorption-energies; Bader-charge-analyses; O2-ads-Zn3P2(001); O2-ads-Zn3P2(101); O2-ads-Zn3P2(110); H2O-ads-Zn3P2(001); H2O-ads-Zn3P2(101); and H2O-ads-Zn3P2(110), which provides information on the structural, binding energies, charge analyses, and optimized adsorption geometries of O2 and H2O molecules on the (001), (101), and (110) Zn3P2 surfaces. Data for the optimized structures for the bulk Zn3Pand the surface+O2/H2O systems are available in CONTCAR format of the VASP simulation program. The CONTCAR files consist of lattice parameter and atomic positions and can be viewed using VESTA, and P4VASP software. The density of states (DOS) data for the bulk-Zn3P2are in 2 columns: the first column been the Energy (eV) and the second column been the intensity of the DOS (arb. units). This DOS data can be plotted using any plotting software, e.g., xmgrace, excel.

Research results based upon these data are published at https://doi.org/10.1039/C9CP03902C

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Last updated on 2020-26-06 at 14:03