Detail

Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides

Mannodi-Kanakkithodi, Arun; Toriyama, Michael Y.; Sen, Fatih G.; Davis, Michael J.; Klie, Robert F.; Chan, Maria K. Y.
simulation machine learning semiconductors defects high-throughput DFT

Organizations

MDF Open

Year

2020

Source Name

cdx_impurity_levels_dft

License

CC-BY 4.0

Contacts

Arun Mannodi-Kanakkithodi Maria K.Y. Chan

DOI

10.18126/oq93-9asv View on Datacite

Get the Data

This dataset contains density functional theory (DFT) computed formation energies and charge transition levels of substitutional and interstitial atomic impurities in Cd-chalcogenide semiconductors, published in this paper: https://www.nature.com/articles/s41524-020-0296-7. PBE_data.csv contains impurity data computed at the PBE level of theory. HSE_data.csv contains impurity data computed at the HSE06 level of theory.