Computational insights into the photovoltaic potential of zinc diphosphides - dataset

In order to study zinc diphosphides as possible photovoltaics, their electronic, magnetic and optic properties need to be assessed. Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 5 data sheets which correspond to the structural, mechanic, electronic, bonding, and optic properties of ZnP₂. One addition sheet contains the calculated values of the electronic dipole transition matrix between certain bands (dimensionless quantity), i.e. the valence and conduction band. Each sheet has a text header with descriptive data and contains multiple columns with data generated though various DFT calculations. "Structural properties" labeled data contains initial and calculated structural parameters (in units of Angstroms) for ZnP₂. Data in the ''Mechanic propeties'' sheet contains calculated value of elastic constants (in units of kBar) and bulk modulus (GPa), data in the ''Electronic properties'' sheet enlists bader charges (in units of elem.charge), densities of states (in units of states/eV) and band gap energies (in units of electron-volts) versus a k-point path. "Bond analysis" data containts columns with the COHP data (in dimensionless units) versus energy (in units of eV) for each pair of atoms specifies in the preceding header.  Data in ''Optical properties'' comprises of multiple columns which give the real and imaginary dielectric function versus photon energy (in electron-volts) and the absorption coefficient (in units of cm-1) versus photon energy (in electron-volts). The last dataset, "Dipole transition matrix" contains probability elements from the electronic dipole transition matrix between the conduction and valence band (dimensionless units) for each system. 

Research results based upon these data are published at https://doi.org/10.1088/1361-648X/ab111c