Altering the conductivity of CuO through the formation of intrinsic defects - data

To explore the possibility of improving the photovoltaic properties of CuO, its intrinsic defect properties need to be studied. Datasets arising from density functional theory based calculations are provided in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 3 data sheets which correspond to the structural, defect formation energies, and electronic properties of CuO with native impurities introduced within.

Each sheet has a text header with descriptive data and contains multiple columns with data generated though various DFT calculations.

The sheet labeled as "Structural_properties" contains lattice parameters, angles, and their respecitve difference compared to values of pristine cell parameters (in units of Angstroms).

The following sheet with the label ''Defect_formation_energies'' containts a tabular representation of defect configurations, the Hubbard U as well as the exact exchange parameter (alpha) value used in the actual calculation, and the calculated defect formation energies (in units of eV).

The sheet labelled 'Charged_defect_formation_energies' contains the formation energy (in eV) as a function of the Fermi level position (in eV) for all of the relevant defects identified.

Data in the ''Electronic_properties'' sheet enlists calculated electronic densities of state (in units of states per eV) versus a selected energy window (in units of eV) for variosu defect configurations (separate columns).