A phase field model combined with a genetic algorithm for polycrystalline hafnium zirconium oxide ferroelectrics

Abstract

Ferroelectric hafnium zirconium oxide (HZO) thin films show significant promise for applications in ferroelectric random-access memory, ferroelectric field-effect transistors, and ferroelectric tunneling junctions. However, there are shortcomings in understanding ferroelectric...

Data-Driven Analysis of High-Resolution Hyperspectral Image Data Sets through Nanoscale Capacitance–Voltage Measurements to Visualize Ferroelectric Domain Dynamics

“…The crystallographic orientation map reported in ref . seems to be a pattern suggesting some kind of interplay between adjacent grains, rather than a completely random pattern as in ref ., which is similar to our cluster map results. Combined analysis of local C – V mapping and TEM orientation mapping for the same sample or observation area would yield many more important findings, but we will leave this for future work.…”

“…This may be related to the interplay of adjacent grains during film growth. If the orientations of the individual grains that make up the polycrystal were completely independent and random, the result of clustering would resemble a mosaic pattern with a jumble of finer domains (e.g., as in Figure 2 of ref ). However, the actual pattern obtained by clustering showed a distribution in which single clusters were widely scattered, or multiple clusters with similar C – V curves tended to be adjacent.…”

Ultrafast and accurate prediction of polycrystalline hafnium oxide phase-field ferroelectric hysteresis using graph neural networks

“…To create the dataset, we generated 3850 polycrystalline structures using Voronoi Tessellation (see Methods). Given the absence of consensus in the literature regarding the grain arrangement of HZO polycrystalline thin lms, 24,25,51 and in an effort to maintain a general approach, we have incorporated both columnar 24,52,53 and equiaxed 24,54,55 grains (Fig. 1a and S1 †).…”

“…An example is the calibration of Landau coefficients, which has driven much interest due their fundamental signicance in comprehending HZO properties. 19,24 The resolution of those inverse problems involves optimizing the phase eld inputs across the parameter space to match an experimental target. In a recent development, a genetic algorithm has been introduced to calibrate the Landau coefficients in three-dimensional polycrystalline HZO, 24 employing the experimental ferroelectric hysteresis as a target to match during the phase-eld simulations.…”

“…19,24 The resolution of those inverse problems involves optimizing the phase eld inputs across the parameter space to match an experimental target. In a recent development, a genetic algorithm has been introduced to calibrate the Landau coefficients in three-dimensional polycrystalline HZO, 24 employing the experimental ferroelectric hysteresis as a target to match during the phase-eld simulations. While such approaches hold promise, they come with a high computational cost and may necessitate a trade-off between computational efficiency and physical accuracy, such as neglecting the depolarizing energy effect.…”