jv_opt.json

We present an open access computational database for optoelectronic properties using density functional theory. Fundamental electronic bandgaps and frequency dependent dielectric functions are obtained with OptB88vDW (OPT) functional and Tran-Blaha modified Becke Johnson potential (MBJ). At present, we have 10513 OPT and 4035 MBJ bandgaps and dielectric functions. A subset of bandgap data is compared to experiments. We also carry out ellipsometry experiments to validate some of our dielectric function data. MBJ is found to predict better bandgaps than OPT, so it can be used to improve the well-known bandgap problem of DFT in a relatively inexpensive way. The peak positions in dielectric function data obtained with OPT and MBJ are in comparable agreement with experiments. We use DFT data to train a machine learning model to predict the bandgap of any material at very low computational cost. The data is available at our website: http://www.ctcms.nist.gov/~knc6/JVASP.html .