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Resolution of the Band Gap Prediction Problem for Materials Design

Crowley, Jason M. and Tahir-Kheli, Jamil and Goddard, William A., III (2016) Resolution of the Band Gap Prediction Problem for Materials Design. Journal of Physical Chemistry Letters, 2016 (7). pp. 1198-1203. ISSN 1948-7185. doi:10.1021/acs.jpclett.5b02870.

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An important property with any new material is the band gap. Standard density functional theory methods grossly underestimate band gaps. This is known as the band gap problem. Here, we show that the hybrid B3PW91 density functional returns band gaps with a mean absolute deviation (MAD) from experiment of 0.22 eV over 64 insulators with gaps spanning a factor of 500 from 0.014 to 7 eV. The MAD is 0.28 eV over 70 compounds with gaps up to 14.2 eV, with a mean error of −0.03 eV. To benchmark the quality of the hybrid method, we compared the hybrid method to the rigorous GW many-body perturbation theory method. Surprisingly, the MAD for B3PW91 is about 1.5 times smaller than the MAD for GW. Furthermore, B3PW91 is 3–4 orders of magnitude faster computationally. Hence, B3PW91 is a practical tool for predicting band gaps of materials before they are synthesized and represents a solution to the band gap prediction problem.

Item Type:Article
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URLURL TypeDescription ItemSupporting Information
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2016 American Chemical Society. ACS AuthorChoice - This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. Received: December 24, 2015. Accepted: March 4, 2016. We thank NSF (DMREF-1436985) and JCAP (Joint Center of Artificial Photosynthesis, DOE DE-SC0004993) for partial support. We thank Giulia Galli, Yuan Ping, and Peter A. Schultz for useful comments. We also thank Hai Xiao, Richard P. Muller, and Carver A. Mead for fruitful discussions.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0004993
Issue or Number:7
Record Number:CaltechAUTHORS:20160321-091914241
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Official Citation:Resolution of the Band Gap Prediction Problem for Materials Design Jason M. Crowley, Jamil Tahir-Kheli, and William A. Goddard, III The Journal of Physical Chemistry Letters 2016 7 DOI: 10.1021/acs.jpclett.5b02870
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:65510
Deposited By: Ruth Sustaita
Deposited On:21 Mar 2016 16:50
Last Modified:10 Nov 2021 23:46

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