Computational synthesis of substrates by crystal cleavage

Abstract The discovery of substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. We generate bonding networks for materials from the Materials Project and systematically break up to three bonds in the networks for three-dimensional crystals. Succe...

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Autores principales:	Joshua T. Paul, Alice Galdi, Christopher Parzyck, Kyle M. Shen, Jared Maxson, Richard G. Hennig
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/50df639230ae4ccfb15d38794a987f2e
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spelling	oai:doaj.org-article:50df639230ae4ccfb15d38794a987f2e2021-12-02T15:16:05ZComputational synthesis of substrates by crystal cleavage10.1038/s41524-021-00608-32057-3960https://doaj.org/article/50df639230ae4ccfb15d38794a987f2e2021-09-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00608-3https://doaj.org/toc/2057-3960Abstract The discovery of substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. We generate bonding networks for materials from the Materials Project and systematically break up to three bonds in the networks for three-dimensional crystals. Successful cleavage reduces the bonding network to two periodic dimensions. We identify 4693 symmetrically unique cleavage surfaces across 2133 bulk crystals, 4626 of which have a maximum Miller index of one. We characterize the likelihood of cleavage by creating monolayers of these surfaces and calculating their thermodynamic stability using density functional theory to discover 3991 potential substrates. Following, we identify distinct trends in the work of cleavage and relate them to bonding in the three-dimensional precursor. We illustrate the potential impact of the substrate database by identifying several improved epitaxial substrates for the transparent conductor BaSnO3. The open-source databases of predicted and commercial substrates are available at MaterialsWeb.org.Joshua T. PaulAlice GaldiChristopher ParzyckKyle M. ShenJared MaxsonRichard G. HennigNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-6 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Joshua T. Paul Alice Galdi Christopher Parzyck Kyle M. Shen Jared Maxson Richard G. Hennig Computational synthesis of substrates by crystal cleavage
description	Abstract The discovery of substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. We generate bonding networks for materials from the Materials Project and systematically break up to three bonds in the networks for three-dimensional crystals. Successful cleavage reduces the bonding network to two periodic dimensions. We identify 4693 symmetrically unique cleavage surfaces across 2133 bulk crystals, 4626 of which have a maximum Miller index of one. We characterize the likelihood of cleavage by creating monolayers of these surfaces and calculating their thermodynamic stability using density functional theory to discover 3991 potential substrates. Following, we identify distinct trends in the work of cleavage and relate them to bonding in the three-dimensional precursor. We illustrate the potential impact of the substrate database by identifying several improved epitaxial substrates for the transparent conductor BaSnO3. The open-source databases of predicted and commercial substrates are available at MaterialsWeb.org.
format	article
author	Joshua T. Paul Alice Galdi Christopher Parzyck Kyle M. Shen Jared Maxson Richard G. Hennig
author_facet	Joshua T. Paul Alice Galdi Christopher Parzyck Kyle M. Shen Jared Maxson Richard G. Hennig
author_sort	Joshua T. Paul
title	Computational synthesis of substrates by crystal cleavage
title_short	Computational synthesis of substrates by crystal cleavage
title_full	Computational synthesis of substrates by crystal cleavage
title_fullStr	Computational synthesis of substrates by crystal cleavage
title_full_unstemmed	Computational synthesis of substrates by crystal cleavage
title_sort	computational synthesis of substrates by crystal cleavage
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/50df639230ae4ccfb15d38794a987f2e
work_keys_str_mv	AT joshuatpaul computationalsynthesisofsubstratesbycrystalcleavage AT alicegaldi computationalsynthesisofsubstratesbycrystalcleavage AT christopherparzyck computationalsynthesisofsubstratesbycrystalcleavage AT kylemshen computationalsynthesisofsubstratesbycrystalcleavage AT jaredmaxson computationalsynthesisofsubstratesbycrystalcleavage AT richardghennig computationalsynthesisofsubstratesbycrystalcleavage
_version_	1718387507024887808

Computational synthesis of substrates by crystal cleavage

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