Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms

TL;DR

This study conducts high-throughput DFT calculations using OptB88vdW and TB-mBJ to evaluate optoelectronic properties of materials, providing a large database and comparing the accuracy of these methods against experimental data.

Contribution

It offers a comprehensive dataset of optoelectronic properties calculated with two different DFT formalisms and assesses their accuracy, highlighting MBJ's superior performance for bandgap prediction.

Findings

MBJ predicts more accurate bandgaps than OPT.

Dielectric peak positions are consistent with experimental data.

The dataset is publicly available for further research.

Abstract

We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke Johnson potential (MBJ). This data is distributed publicly through JARVIS-DFT database. We used this data to evaluate the differences between these two formalisms and quantify their accuracy, comparing to experimental data whenever applicable. At present, we have 17,805 OPT and 7,358 MBJ bandgaps and dielectric functions. MBJ is found to predict better bandgaps and dielectric functions 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 functions obtained with OPT and MBJ are in comparable agreement with experiments. The data is available on our websites http://www.ctcms.nist.gov/~knc6/JVASP.html and https://jarvis.nist.gov .