Data-driven discovery of photoactive quaternary oxides using first-principles machine learning
File(s)2019_SolarOxides.pdf (3.3 MB)
Accepted version
Author(s)
Davies, Daniel W
Butler, Keith T
Walsh, Aron
Type
Journal Article
Abstract
We present a low-cost, virtual high-throughput materials design workflow and use it to identify earth-abundant materials for solar energy applications from the quaternary oxide chemical space. A statistical model that predicts bandgap from chemical composition is built using supervised machine learning. The trained model forms the first in a hierarchy of screening steps. An ionic substitution algorithm is used to assign crystal structures, and an oxidation state probability model is used to discard unlikely chemistries. We demonstrate the utility of this process for screening over 1 million oxide compositions. We find that, despite the difficulties inherent to identifying stable multicomponent inorganic materials, several compounds produced by our workflow are calculated to be thermodynamically stable or metastable and have desirable optoelectronic properties according to first-principles calculations. The predicted oxides are Li2MnSiO5, MnAg(SeO3)2, and two polymorphs of MnCdGe2O6, all four of which are found to have direct electronic bandgaps in the visible range of the solar spectrum.
Date Issued
2019-09-24
Date Acceptance
2019-08-01
Citation
Chemistry of Materials, 2019, 31 (18), pp.7221-7230
ISSN
0897-4756
Publisher
American Chemical Society
Start Page
7221
End Page
7230
Journal / Book Title
Chemistry of Materials
Volume
31
Issue
18
Copyright Statement
© 2019 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Chem. Mater., after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.chemmater.9b01519
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000487859200014&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Materials Science, Multidisciplinary
Chemistry
Materials Science
TOTAL-ENERGY CALCULATIONS
CHEMICAL-COMPOSITION
SEMICONDUCTORS
GENERATION
PREDICTION
DESIGN
Publication Status
Published
Date Publish Online
2019-08-26