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High Throughput Light Absorber Discovery, Part 1: An Algorithm for Automated Tauc Analysis

Suram, Santosh K. and Newhouse, Paul F. and Gregoire, John M. (2016) High Throughput Light Absorber Discovery, Part 1: An Algorithm for Automated Tauc Analysis. ACS Combinatorial Science, 18 (11). pp. 673-681. ISSN 2156-8952. doi:10.1021/acscombsci.6b00053.

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High-throughput experimentation provides efficient mapping of composition–property relationships, and its implementation for the discovery of optical materials enables advancements in solar energy and other technologies. In a high throughput pipeline, automated data processing algorithms are often required to match experimental throughput, and we present an automated Tauc analysis algorithm for estimating band gap energies from optical spectroscopy data. The algorithm mimics the judgment of an expert scientist, which is demonstrated through its application to a variety of high throughput spectroscopy data, including the identification of indirect or direct band gaps in Fe_2O_3, Cu_2V_2O_7, and BiVO_4. The applicability of the algorithm to estimate a range of band gap energies for various materials is demonstrated by a comparison of direct-allowed band gaps estimated by expert scientists and by automated algorithm for 60 optical spectra.

Item Type:Article
Related URLs:
URLURL TypeDescription Information
Suram, Santosh K.0000-0001-8170-2685
Newhouse, Paul F.0000-0003-2032-3010
Gregoire, John M.0000-0002-2863-5265
Additional Information:© 2016 American Chemical Society. ACS Editors' Choice - 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. Publication Date (Web): September 23, 2016. This work is performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award Number DE-SC0004993. The authors thank Earl Cornell and Slobodan Mitrovic for assistance with instrument hardware and initial efforts in data processing, Thomas F. Jaramillo for providing insight into the rigors of band gap estimation using Tauc plots, Meyer Pesenson for helpful discussions with data processing, and Lan Zhou for assistance with sample preparation. The authors declare no competing financial interest.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0004993
Subject Keywords:band gap; combinatorial science; high-throughput screening; optical spectroscopy; solar fuels; UV−vis spectroscopy
Issue or Number:11
Record Number:CaltechAUTHORS:20161021-113119506
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Official Citation:High Throughput Light Absorber Discovery, Part 1: An Algorithm for Automated Tauc Analysis Santosh K. Suram, Paul F. Newhouse, and John M. Gregoire ACS Combinatorial Science 2016 18 (11), 673-681 DOI: 10.1021/acscombsci.6b00053
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:71343
Deposited By: Tony Diaz
Deposited On:21 Oct 2016 18:47
Last Modified:11 Nov 2021 04:43

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