Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO3
| Autor: | Renee M. Van Ginhoven, Adri C. T. van Duin, Jason M. Munro, Panchapakesan Ganesh, Dooman Akbarian, Ye Cao, Ismaila Dabo, Dundar E. Yilmaz |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Condensed matter physics
General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 7. Clean energy Ferroelectricity Force field (chemistry) 0104 chemical sciences chemistry.chemical_compound chemistry Neuromorphic engineering Barium titanate Curie temperature Physical and Theoretical Chemistry ReaxFF 0210 nano-technology Polarization (electrochemistry) Nanoscopic scale |
| Zdroj: | Physical Chemistry Chemical Physics. 21:18240-18249 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c9cp02955a |
| Popis: | Ferroelectric materials such as barium titanate (BaTiO3) have a wide range of applications in nano scale electronic devices due to their outstanding properties. In this study, we developed an easily extendable atomistic ReaxFF reactive force field for BaTiO3 that can capture both its field- and temperature-induced ferroelectric hysteresis and corresponding changes due to surface chemistry and bulk defects. Using our force field, we were able to reproduce and explain a number of experimental observations: (1) the existence of a critical thickness of 4.8 nm below which ferroelectricity vanishes in BaTiO3; (2) migration and clustering of oxygen vacancies (OVs) in BaTiO3 and a reduction in the polarization and the Curie temperature due to the OVs; (3) domain wall interaction with the surface chemistry to influence the ferroelectric switching and polarization magnitude. This new computational tool opens up a wide range of possibilities for making predictions for realistic ferroelectric interfaces in energy-conversion, electronic and neuromorphic systems. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|