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- W4226070761 abstract "In this work, we, for the first time, provide an atomic-level understanding of the surface functionality of ferroelectric (FE) hafnia in relation to their FE properties from thorough first-principles calculations. We devise a new algorithm that automatically finds the stable geometries of various functionalized surfaces of FE hafnia, which overcomes the previous challenges in modelling the formidably complicated bonding chemistry between Hf, O, H atoms and other functional groups at the surfaces. Using our method, we demonstrate that preferred crystallographic orientations in thin film hafnia can be extensively engineered by a combination of hydroxyl (-OH) and fluorine (-F) functionalization at the surface. This enables the control of remnant polarization (P <inf xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>r</inf> ) as well as coercive field (E <inf xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>c</inf> ) of FE hafnia for targeted applications, where, for instance, P <inf xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>r</inf> can be tuned from zero (in-plane polarization) to the theoretical maximum limit (P <inf xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>r</inf> = 52 µC/cm <sup xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>2</sup> ). Our results not only explain the recent observations of an enhanced P <inf xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>r</inf> in highly-textured ultrathin hafnia, but also provide practical guidelines for the design and fabrication of FE hafnia-based advanced memory and logic devices." @default.
- W4226070761 created "2022-05-05" @default.
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- W4226070761 date "2021-12-11" @default.
- W4226070761 modified "2023-09-27" @default.
- W4226070761 title "Surface-Functionalized Hafnia with Bespoke Ferroelectric Properties for Memory and Logic Applications" @default.
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- W4226070761 doi "https://doi.org/10.1109/iedm19574.2021.9720518" @default.
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