Transforming materials discovery for artificial photosynthesis: High-throughput screening of earth-abundant semiconductors
We present a highly efficient workflow for designing semiconductor structures with specific physical properties, which can be utilized for a range of applications, including photocatalytic water splitting. Our algorithm generates candidate structures composed of earth-abundant elements that exhibit...
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| Published in | Journal of applied physics Vol. 134; no. 23 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Melville
American Institute of Physics
21.12.2023
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| Subjects | |
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| Abstract | We present a highly efficient workflow for designing semiconductor structures with specific physical properties, which can be utilized for a range of applications, including photocatalytic water splitting. Our algorithm generates candidate structures composed of earth-abundant elements that exhibit optimal light-trapping, high efficiency in
H
2 and/or
O
2 production, and resistance to reduction and oxidation in aqueous media. To achieve this, we use an ionic translation model trained on the Inorganic Crystal Structure Database to predict over 30 000 undiscovered semiconductor compositions. These predictions are then screened for redox stability under hydrogen evolution reaction or oxygen evolution reaction conditions before generating thermodynamically stable crystal structures and calculating accurate bandgap values for the compounds. Our approach results in the identification of dozens of promising semiconductor candidates with ideal properties for artificial photosynthesis, offering significant advancement toward the conversion of sunlight into chemical fuels. |
|---|---|
| AbstractList | We present a highly efficient workflow for designing semiconductor structures with specific physical properties, which can be utilized for a range of applications, including photocatalytic water splitting. Our algorithm generates candidate structures composed of earth-abundant elements that exhibit optimal light-trapping, high efficiency in H2 and/or O2 production, and resistance to reduction and oxidation in aqueous media. To achieve this, we use an ionic translation model trained on the Inorganic Crystal Structure Database to predict over 30 000 undiscovered semiconductor compositions. These predictions are then screened for redox stability under hydrogen evolution reaction or oxygen evolution reaction conditions before generating thermodynamically stable crystal structures and calculating accurate bandgap values for the compounds. Our approach results in the identification of dozens of promising semiconductor candidates with ideal properties for artificial photosynthesis, offering significant advancement toward the conversion of sunlight into chemical fuels. We present a highly efficient workflow for designing semiconductor structures with specific physical properties, which can be utilized for a range of applications, including photocatalytic water splitting. Our algorithm generates candidate structures composed of earth-abundant elements that exhibit optimal light-trapping, high efficiency in H 2 and/or O 2 production, and resistance to reduction and oxidation in aqueous media. To achieve this, we use an ionic translation model trained on the Inorganic Crystal Structure Database to predict over 30 000 undiscovered semiconductor compositions. These predictions are then screened for redox stability under hydrogen evolution reaction or oxygen evolution reaction conditions before generating thermodynamically stable crystal structures and calculating accurate bandgap values for the compounds. Our approach results in the identification of dozens of promising semiconductor candidates with ideal properties for artificial photosynthesis, offering significant advancement toward the conversion of sunlight into chemical fuels. |
| Author | Djokic, Marcus Aduenko, Alexander Lin, Yu-Hsiu Stafford, Sean M. Mendoza-Cortes, Jose L. |
| Author_xml | – sequence: 1 givenname: Sean M. surname: Stafford fullname: Stafford, Sean M. organization: Department of Chemical Engineering and Materials Science, Michigan State University – sequence: 2 givenname: Alexander surname: Aduenko fullname: Aduenko, Alexander organization: Department of Control and Applied Mathematics, Moscow Institute of Physics and Technology – sequence: 3 givenname: Marcus surname: Djokic fullname: Djokic, Marcus organization: Department of Chemical Engineering and Materials Science, Michigan State University – sequence: 4 givenname: Yu-Hsiu surname: Lin fullname: Lin, Yu-Hsiu organization: Department of Chemical Engineering and Materials Science, Michigan State University – sequence: 5 givenname: Jose L. surname: Mendoza-Cortes fullname: Mendoza-Cortes, Jose L. organization: 3Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824, USA |
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| Cites_doi | 10.1103/PhysRevB.59.1758 10.1002/jcc.21759 10.1038/238037a0 10.1016/j.jmat.2017.08.002 10.1016/j.trechm.2020.10.007 10.1002/er.4252 10.1103/PhysRevB.50.17953 10.1139/v92-085 10.1103/PhysRevLett.77.3865 10.1103/PhysRevB.47.558 10.1063/1.2210932 10.3390/en15082790 10.1002/wcms.1360 10.1063/1.3382344 10.1016/0927-0256(96)00008-0 10.1063/1.2404663 10.1021/ic102031h 10.1016/j.energy.2013.09.037 10.1103/PhysRevB.54.11169 10.1016/j.respol.2015.11.001 10.1002/anie.201405219 10.1007/s40684-019-00101-9 10.1038/s41578-019-0101-8 10.1016/j.commatsci.2012.02.005 10.1063/1.447604 10.1021/ar1001318 10.1016/j.jclepro.2019.04.107 10.1016/j.cpc.2012.12.009 10.1063/1.1564060 |
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| SubjectTerms | Algorithms Aqueous solutions Chemical fuels Crystal structure Hydrogen evolution reactions Oxidation resistance Oxygen evolution reactions Photosynthesis Physical properties Water splitting Workflow |
| Title | Transforming materials discovery for artificial photosynthesis: High-throughput screening of earth-abundant semiconductors |
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