Developing new antiferroelectric and ferroelectric oxides and chalcogenides within the A₂BX₃ family

dc.contributor.authorKhan, Aaliyah C.
dc.contributor.authorCook, Autumn S.
dc.contributor.authorLeginze, Joshua A.
dc.contributor.authorBennett, Joseph
dc.date.accessioned2021-11-19T18:01:13Z
dc.date.available2021-11-19T18:01:13Z
dc.date.issued2021-10-28
dc.description.abstractHere, we employ first-principles methods to expand the set of functional materials known as ferroelectrics and antiferroelectrics. We use known compounds, whose properties have previously been overlooked, as the springboard for new materials. We first develop methodology to search for polar instabilities in known nonpolar and antipolar compounds and then use this technique to identify new members of the A₂BX₃ family. This methodology identities new Pb-free oxides and chalcogenides, with a wide range of band gaps, to be used as solid-state photovoltaics. Finally, we perform a cursory evaluation of how compositional tuning of oxide materials can adjust the difference in energy between ground and metastable states, to assess the likelihood of polarization switching. In total, we report on a targeted sets of new materials to synthesize and design routes to obtain ferroelectrics and antiferroelectrics with energetic barriers amenable to switching with an electric field.en_US
dc.description.sponsorshipJWB acknowledges resources provided by the College of Natural and Mathematical Sciences and the Department of Chemistry and Biochemistry at the University of Maryland, Baltimore County. This work used the Extreme Science and Engineering Discovery Environment (XSEDE, [101]), which is supported by National Science Foundation Grant number ACI-1548562 through start up allocation ID TG-CHE190075 and renewal allocation TG-CHE200108. The hardware used in some of the computational studies is part of the UMBC High-Performance Computing Facility (HPCF). The facility is supported by the US National Science Foundation through the MRI program (Grant nos. CNS-0821258, CNS-1228778, and OAC-1726023) and the SCREMS program (Grant no. DMS-0821311), with additional substantial support from the University of Maryland, Baltimore County (UMBC).en_US
dc.description.urihttps://link.springer.com/article/10.1557/s43578-021-00410-3en_US
dc.format.extent2 filesen_US
dc.genrejournal articlesen_US
dc.identifierdoi:10.13016/m2sero-rtgk
dc.identifier.citationKhan, Aaliyah C. et al.; Developing new antiferroelectric and ferroelectric oxides and chalcogenides within the A₂BX₃ family; Journal of Materials Research, 28 October, 2021; https://doi.org/10.1557/s43578-021-00410-3en_US
dc.identifier.urihttps://doi.org/10.1557/s43578-021-00410-3
dc.identifier.urihttp://hdl.handle.net/11603/23391
dc.language.isoen_USen_US
dc.publisherSpringer Natureen_US
dc.relation.isAvailableAtThe University of Maryland, Baltimore County (UMBC)
dc.relation.ispartofUMBC Chemistry & Biochemistry Department Collection
dc.relation.ispartofUMBC Student Collection
dc.relation.ispartofUMBC Faculty Collection
dc.rightsThis item is likely protected under Title 17 of the U.S. Copyright Law. Unless on a Creative Commons license, for uses protected by Copyright Law, contact the copyright holder or the author.en_US
dc.rightsAttribution 4.0 International (CC BY 4.0)*
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/*
dc.subjectUMBC High Performance Computing Facility (HPCF)
dc.titleDeveloping new antiferroelectric and ferroelectric oxides and chalcogenides within the A₂BX₃ familyen_US
dc.typeTexten_US
dcterms.creatorhttps://orcid.org/0000-0002-7971-4772en_US

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