Emerging Materials and Design Principles for Wurtzite-Type Ferroelectrics

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

doi:10.1016/j.matt.2024.02.001

Emerging Materials and Design Principles for Wurtzite-Type Ferroelectrics

Journal Article · 29 February 2024 · Matter

DOI:https://doi.org/10.1016/j.matt.2024.02.001· OSTI ID:2335789

Lee, Cheng-Wei; Ud Din, Naseem; Yazawa, Keisuke; Brennecka, Geoff L.; ;

Low-energy compute-in-memory architectures promise to reduce the energy demand for computation and data storage. Wurtzite-type ferroelectrics are promising options for both performance and integration with existing semiconductor processes. The Al1-xScxN alloy is among the few tetrahedral materials that exhibit polarization switching, but the electric field required to switch the polarization is too high (few MV/cm). Going beyond binary compounds, we explore the search space of multinary wurtzite-type compounds. Through this large-scale search, we identify four promising ternary nitrides and oxides, including Mg2PN3, MgSiN2, Li2SiO3, and Li2GeO3, for future experimental realization and engineering. In 90% of the considered multinary materials, we identify unique switching pathways and non-polar structures that are distinct from the commonly assumed switching mechanism in AlN-based materials. Our results disprove the existing design principle based on the reduction of the wurtzite c/a lattice parameter ratio when comparing different chemistries while supporting two emerging design principles - ionicity and bond strength.

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); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

DOE Contract Number:: AC36-08GO28308

OSTI ID:: 2335789

Report Number(s):: NREL/JA-5K00-86883; MainId:87658; UUID:f5d81721-8e82-4bbc-8f07-e519fa7fe153; MainAdminId:72267

Journal Information:: Matter, Vol. 7, Issue 4

Country of Publication:: United States

Language:: English

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Related Subjects

MATERIALS SCIENCE
ferroelectrics
low-energy computing
materials discovery
polarization switching
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Emerging Materials and Design Principles for Wurtzite-Type Ferroelectrics

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