Sugathan, Sandeep Thekkepat, Krishnamohan Bandyopadhyay, Soumya Kim, Jiyoung Cha, Pil-Ryung 2024-01-19T11:02:13Z 2024-01-19T11:02:13Z 2022-10-20 2022-10 2040-3364 https://pubs.kist.re.kr/handle/201004/114491 Ferroelectric hafnium zirconium oxide (HZO) thin films show significant promise for applications in ferroelectric random-access memory devices, ferroelectric field-effect transistors, and ferroelectric tunneling junctions. However, there are shortcomings in understanding ferroelectric switching, which is crucial in the operation of these devices. Here a computational model based on the phase field method is developed to simulate the switching behavior of polycrystalline HZO thin films. Furthermore, we introduce a novel approach to optimize the effective Landau coefficients describing the free energy of HZO by combining the phase field model with a genetic algorithm. We validate the model by accurately simulating switching curves for HZO thin films with different ferroelectric phase fractions. The simulated domain dynamics during switching also shows amazing similarity to the available experimental observations. The present work also provides fundamental insights into enhancing the ferroelectricity in HZO thin films by controlling the grain morphology and crystalline texture. It can potentially be extended to improve the ferroelectric properties of other hafnia based thin films. English Royal Society of Chemistry A phase field model combined with a genetic algorithm for polycrystalline hafnium zirconium oxide ferroelectrics Article 10.1039/d2nr02678c 1 Nanoscale, v.14, no.40, pp.14997 - 15009 Nanoscale 14 40 14997 15009 N scie scopus 000863720500001 Chemistry, Multidisciplinary Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Chemistry Science & Technology - Other Topics Materials Science Physics Article THIN-FILMS NEGATIVE CAPACITANCE GRAIN-SIZE EVOLUTION