Effect of thickness and surface composition on the stability of polarization in ferroelectric HfxZr1-xO2 thin films

Acosta, Adrian; Martirez, J. Mark P.; Lim, Norleakvisoth; Chang, Jane P.; Carter, Emily A.

doi:10.1103/physrevmaterials.7.124401

Effect of thickness and surface composition on the stability of polarization in ferroelectric Hfx Zr 1-x O2 thin films

Journal Article · Mon Dec 04 00:00:00 EST 2023 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.7.124401· OSTI ID:2310910

Acosta, Adrian ^[1]; ^[2]; Lim, Norleakvisoth ^[1]; ^[1]; ^[3]

Univ. of California, Los Angeles, CA (United States)
Univ. of California, Los Angeles, CA (United States); Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)
Univ. of California, Los Angeles, CA (United States); Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States); Princeton Univ., NJ (United States)

Using density functional theory, we find that tailoring the surface composition provides a route to stabilize the polar phases of the promising ferroelectric material, Hf_xZr_1-xO₂. First, we show that for pure Hf O₂, controlling the positively polarized surface to be relatively oxygen rich adequately screens the ferroelectric surface charges and stabilizes the polar orthorhombic phase. We then demonstrate that the ferroelectric polarization, as measured by the structural polar displacements, increases with decreasing thickness, leading to the emergence of a polar rhombohedral-like phase at the ultrathin limit (1.5 unit cells). Our findings extend to the cases of Hf_0.5Zr_0.5 O₂ and Zr O₂, both of which have surface energy landscapes similar to that of Hf O₂. In conclusion, these findings are consistent with and offer insights into the observed absence of a ferroelectric thickness limit in Hf_xZr_1-x O₂-based thin films.

View Accepted Manuscript (DOE)

Research Organization:: Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-09CH11466

OSTI ID:: 2310910

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 12 Vol. 7; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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