Electric-field-induced crossover of polarization reversal mechanisms in Al1–xScxN ferroelectrics

Krishnamoorthy, Aravind; Tiwari, Subodh C.; Nakano, Aiichiro; Kalia, Rajiv K.; Vashishta, Priya

doi:10.1088/1361-6528/ac20fc

Title: Electric-field-induced crossover of polarization reversal mechanisms in Al_1–xSc_xN ferroelectrics

Journal Article · 16 September 2021 · Nanotechnology

DOI: https://doi.org/10.1088/1361-6528/ac20fc · OSTI ID:1979293

^[1]; Tiwari, Subodh C. ^[2]; Nakano, Aiichiro ^[2]; Kalia, Rajiv K. ^[2]; Vashishta, Priya ^[2]

Univ. of Southern California, Los Angeles, CA (United States); OSTI
Univ. of Southern California, Los Angeles, CA (United States)

Scandium-doped aluminum nitride, Al_1–xSc_xN, represents a new class of displacive ferroelectric materials with high polarization and sharp hysteresis along with high-temperature resilience, facile synthesizability and compatibility with standard CMOS fabrication techniques. The fundamental physics behind the transformation of unswitchable piezoelectric AlN into switchable Al–Sc–N ferroelectrics depends upon important atomic properties such as local structure, dopant distributions and the presence of competing mechanism of polarization switching in the presence of an applied electric-field that have not been understood. We computationally synthesize Al_1–xSc_xN to quantify the inhomogeneity of Sc distribution and phase segregation, and characterize its crystal and electronic structure as a function of Sc-doping. Nudged elastic band calculations of the potential energy surface and quantum molecular dynamics simulations of direct electric-field-driven ferroelectric switching reveal a crossover between two polarization reversal mechanisms—inhomogeneous nucleation-and-growth mechanism originating near Sc-rich regions in the limit of low applied fields and nucleation-limited-switching in the high-field regime. Finally, understanding polarization reversal pathways for these two mechanisms as well as the role of local Sc concentration on activation barriers provides design rules to identify other combinations of dopant elements, such as Zr, Mg etc. to synthesize superior AlN-based ferroelectric materials.

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Research Organization:: Univ. of Southern California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0014607

OSTI ID:: 1979293

Journal Information:: Nanotechnology, Journal Name: Nanotechnology Journal Issue: 49 Vol. 32; ISSN 0957-4484

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Electric-field-induced crossover of polarization reversal mechanisms in Al1–xScxN ferroelectrics

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Title: Electric-field-induced crossover of polarization reversal mechanisms in Al_1–xSc_xN ferroelectrics