HLE17: An Efficient Way to Predict Band Gaps of Complex Materials

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Abstract

The recently developed high local exchange 2017 (HLE17) exchange-correlation functional, which is a local functional with high local exchange, is tested for determining the band gaps of various kinds of semiconductors and insulators, including metal organic frameworks (MOFs), covalent organic frameworks (COFs), perovskites, zeolites, and others. The calculated band gaps are compared to those calculated by more conventional functionals, in particular, Perdew-Burke-Ernzerhof (PBE), PBEsol, PBE+U, and HSE06. The HLE17 functional is found to be more accurate than PBE, PBEsol, and PBE+U and almost as accurate as the much more expensive HSE06. For the MOFs, HLE17 is as accurate as HSE06 with almost 100 times less computational cost. The HLE17 functional is found to be more accurate than the hybrid functional for covalent organic frameworks (COFs), β-GaSe, and BC3.

Original languageEnglish (US)
Pages (from-to)17416-17424
Number of pages9
JournalJournal of Physical Chemistry C
Volume123
Issue number28
DOIs
StatePublished - Jun 18 2019

Bibliographical note

Funding Information:
The authors are grateful to Debmalya Ray for helpful comments. This research was supported as part of the Nanoporous Materials Genome Center by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, under award DE-FG02-17ER16362.

Publisher Copyright:
© 2019 American Chemical Society.

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