Статья

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

Kamal ChoudharyMaterials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USAQin ZhangPhysical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USAAndrew ReidMaterials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USASugata ChowdhuryPhysical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USANhan V. NguyenPhysical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USAZachary TrauttMaterials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USAMarcus NewrockOffice of Data and Informatics, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USAFaical Y. CongoMaterials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USAFrancesca TavazzaMaterials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA

2018en

ABI

Аннотация

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.

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Идентификаторы

DOI: 10.1038/sdata.2018.82

Цитирования и источники

Цитирований: 2Использованных источников: 0

Показатели — AkademScholar