Origin of Interstitial Doping Induced Coercive Field Reduction in Ferroelectric Hafnia
Fuente:
arXiv
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866929704619999232 |
|---|---|
| author | Zhu, Tianyuan Ma, Liyang Duan, Xu Liu, Shi |
| author_facet | Zhu, Tianyuan Ma, Liyang Duan, Xu Liu, Shi |
| contents | Hafnia-based ferroelectrics hold promise for nonvolatile ferroelectric memory devices. However, the high coercive field required for polarization switching remains a prime obstacle to their practical applications. A notable reduction in coercive field has been achieved in ferroelectric Hf(Zr)$_{1+x}$O$_2$ films with interstitial Hf(Zr) dopants [Science 381, 558 (2023)], suggesting a less-explored strategy for coercive field optimization. Supported by density functional theory calculations, we demonstrate the $Pca2_1$ phase, with a moderate concentration of interstitial Hf dopants, serves as a minimal model to explain the experimental observations, rather than the originally assumed rhombohedral phase. Large-scale deep potential molecular dynamics simulations suggest that interstitial defects promote the polarization reversal by facilitating $Pbcn$-like mobile 180$^\circ$ domain walls. A simple pre-poling treatment could reduce the switching field to less than 1 MV/cm and enable switching on a subnanosecond timescale. High-throughput calculations reveal a negative correlation between the switching barrier and dopant size and identify a few promising interstitial dopants for coercive field reduction. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_02808 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Origin of Interstitial Doping Induced Coercive Field Reduction in Ferroelectric Hafnia Zhu, Tianyuan Ma, Liyang Duan, Xu Liu, Shi Materials Science Computational Physics Hafnia-based ferroelectrics hold promise for nonvolatile ferroelectric memory devices. However, the high coercive field required for polarization switching remains a prime obstacle to their practical applications. A notable reduction in coercive field has been achieved in ferroelectric Hf(Zr)$_{1+x}$O$_2$ films with interstitial Hf(Zr) dopants [Science 381, 558 (2023)], suggesting a less-explored strategy for coercive field optimization. Supported by density functional theory calculations, we demonstrate the $Pca2_1$ phase, with a moderate concentration of interstitial Hf dopants, serves as a minimal model to explain the experimental observations, rather than the originally assumed rhombohedral phase. Large-scale deep potential molecular dynamics simulations suggest that interstitial defects promote the polarization reversal by facilitating $Pbcn$-like mobile 180$^\circ$ domain walls. A simple pre-poling treatment could reduce the switching field to less than 1 MV/cm and enable switching on a subnanosecond timescale. High-throughput calculations reveal a negative correlation between the switching barrier and dopant size and identify a few promising interstitial dopants for coercive field reduction. |
| title | Origin of Interstitial Doping Induced Coercive Field Reduction in Ferroelectric Hafnia |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2407.02808 |