Tuning the band gap of copper I oxide via transition metal doping for improved photovoltaic applications - dataset

To explore the possibility of improving the photovoltaic properties of Cu₂O via doping, the structural, electronic, and optics properties of the doped system 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 5 data sheets which correspond to the structural, defect formation energies, electronic, optical, and photovoltaic properties of Cu₂O doped with first row transition metals (FRTM). 

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 bond distances between various pairs of relevant atoms in pristine and FRTM doped Cu₂O (in units of Angstroms). The following sheet with the label ''Defect formation energies'' containts a tabular representation of dopant atoms, their Hubbard U value used in the calculation, and the calculated defect formation energy (in units of eV) as well as the reference bulk atomic energy of the relevant boundary phase (in units of eV). 

Data in the ''Electronic properties'' sheet enlists calculated eigenvalues of each electronic band (in units of electron-volts) versus a selected k-point path for each doped system considered (separate columns). Data in the ''Optical properties'' sheet comprises of multiple columns which give the real and imaginary dielectric function versus photon energy (in eV) of each doped system separately. The last data sheet, labeled "Photovoltaic efficiencies" contains the conversion efficiencies (dimensionless) of each doped system as a function of the simulated thin film thickness (in micro-meters). 

Research results based upon these data are published at https://doi.org/10.1103/PhysRevMaterials.3.115202