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High Throughput Light Absorber Discovery, Part 2: Establishing Structure–Band Gap Energy Relationships

Suram, Santosh K. and Newhouse, Paul F. and Zhou, Lan and Van Campen, Douglas G. and Mehta, Apurva and Gregoire, John M. (2016) High Throughput Light Absorber Discovery, Part 2: Establishing Structure–Band Gap Energy Relationships. ACS Combinatorial Science, 18 (11). pp. 682-688. ISSN 2156-8952. doi:10.1021/acscombsci.6b00054.

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Combinatorial materials science strategies have accelerated materials development in a variety of fields, and we extend these strategies to enable structure–property mapping for light absorber materials, particularly in high order composition spaces. High throughput optical spectroscopy and synchrotron X-ray diffraction are combined to identify the optical properties of Bi–V–Fe oxides, leading to the identification of Bi_4V_(1.5)Fe_(0.5)O_(10.5) as a light absorber with direct band gap near 2.7 eV. The strategic combination of experimental and data analysis techniques includes automated Tauc analysis to estimate band gap energies from the high throughput spectroscopy data, providing an automated platform for identifying new optical materials.

Item Type:Article
Related URLs:
URLURL TypeDescription Information
Suram, Santosh K.0000-0001-8170-2685
Newhouse, Paul F.0000-0003-2032-3010
Zhou, Lan0000-0002-7052-266X
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. Received: April 9, 2016; Revised: September 8, 2016; Publication Date (Web): September 23, 2016. This manuscript is based upon work 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 (Award No. DE-SC0004993). Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. The authors thank Ryan Jones, Chad Miller, Samuil Belopolskiy, and Tim Dunn for assistance with the synchrotron experiments. The authors declare no competing financial interest.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0004993
Department of Energy (DOE)DE-AC02-76SF00515
Subject Keywords:band gap; combinatorial science; high-throughput screening; optical spectroscopy; solar fuels; UV−vis spectroscopy
Issue or Number:11
Record Number:CaltechAUTHORS:20161021-140906751
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Official Citation:High Throughput Light Absorber Discovery, Part 2: Establishing Structure–Band Gap Energy Relationships Santosh K. Suram, Paul F. Newhouse, Lan Zhou, Douglas G. Van Campen, Apurva Mehta, and John M. Gregoire ACS Combinatorial Science 2016 18 (11), 682-688 DOI: 10.1021/acscombsci.6b00054
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:71353
Deposited By: Tony Diaz
Deposited On:21 Oct 2016 21:19
Last Modified:11 Nov 2021 04:43

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