Switching it up: New mechanisms revealed in wurtzite-type ferroelectrics

Lee, Cheng-Wei; Yazawa, Keisuke; Zakutayev, Andriy; Brennecka, Geoff L.; Gorai, Prashun

doi:10.1126/sciadv.adl0848

Title: Switching it up: New mechanisms revealed in wurtzite-type ferroelectrics

Journal Article · 16 May 2024 · Science Advances

DOI: https://doi.org/10.1126/sciadv.adl0848 · OSTI ID:2370393

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Colorado School of Mines, Golden, CO (United States)
Colorado School of Mines, Golden, CO (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)
National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Wurtzite-type ferroelectrics have drawn increasing attention due to the promise of better performance and integration than traditional oxide ferroelectrics with semiconductors such as Si, SiC, and III-V compounds. However, wurtzite-type ferroelectrics generally require enormous electric fields, approaching breakdown, to reverse their polarization. The underlying switching mechanism(s), especially for multinary compounds and alloys, remains elusive. Here, we examine the switching behaviors in Al_1-xSc_xN alloys and wurtzite-type multinary candidate compounds we recently computationally identified. We find that switching in these tetrahedrally coordinated materials proceeds via a variety of nonpolar intermediate structures and that switching barriers are dominated by the more-electronegative cations. For Al_1-xSc_xN alloys, we find that the switching pathway changes from a collective mechanism to a lower-barrier mechanism enabled by inversion of individual tetrahedra with increased Sc composition. Our findings provide insights for future engineering and realization of wurtzite-type materials and open a door to understanding domain motion.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 2370393

Report Number(s):: NREL/JA--5K00-87652; MainId:88427; UUID:6e85b1e7-04ae-40c0-a3dc-4050c09b30e3; MainAdminId:72737

Journal Information:: Science Advances, Journal Name: Science Advances Journal Issue: 20 Vol. 10; ISSN 2375-2548

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

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97 MATHEMATICS AND COMPUTING
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Title: Switching it up: New mechanisms revealed in wurtzite-type ferroelectrics

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