Data Descriptor: Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms Kamal Choudhary 1 , Qin Zhang 2 , Andrew C.E. Reid 1 , Sugata Chowdhury 2 , Nhan Van Nguyen 2 , Zachary Trautt 1,3 , Marcus W. Newrock 3 , Faical Yannick Congo 1 & Francesca Tavazza 1 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. Design Type(s) protocol optimization design • cross over design Measurement Type(s) bandgap • dielectric function Technology Type(s) computational modeling technique Factor Type(s) compound by chemical composition • computational method Sample Characteristic(s) 1 Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA. 2 Physical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA. 3 Office of Data and Informatics, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA. Correspondence and requests for materials should be addressed to K.C. (email: kamal.choudhary@nist.gov). OPEN Received: 30 October 2017 Accepted: 15 March 2018 Published: 8 May 2018 www.nature.com/scientificdata SCIENTIFIC DATA | 5:180082 | DOI: 10.1038/sdata.2018.82 1