Computational Prediction and Experimental Realisation of Earth Abundant Transparent Conducting Oxide Ga-doped ZnSb2O6 - computational datasets

Additional computational data for our publication on Ga-doped ZnSb2O6. This repository contains two files related to the defect calculations ("new-defect-corrections.json" and "aide-plotter"), which contain data concerning the charge correction schemes and total energies of all defect species, and the charge transition levels (which can be used to repeat the SCFL analysis), respectively. The other two files are the AMSET output files, which can be used to plot all the calculated charge transport data used in this study. Documentation for plotting using these files is provided at https://github.com/hackingmaterials/amset.

Contact:

joe.willis.15@ucl.ac.uk; d.scanlon@ucl.ac.uk