Seán R. Kavanagh
Seán R. Kavanagh
py-sc-fermi is an open-source Python package for calculating the concentration of point defects in (semiconducting) crystalline materials. The required inputs are the volume, density of states of the bulk material, and the formation energies and degeneracies of the point defects. The outputs include the self consistent Fermi energy, defect transition levels, and concentrations of the point defects, electrons and holes at a given temperature. py-sc-fermi uses a numerical method to solve for the self-consiste
The approach used in this code was initially based off the algorithm used by the FORTRAN code SC-Fermi , as described in this Paper .
Haouari et al., Impact of Solution Chemistry on Growth and Structural Features of Mo-Substituted Spinel Iron Oxides, 2021, 10.1021/acs.inorgchem.1c00278
Seán R. Kavanagh
Seán R. Kavanagh