{"title":"Multiferroic Properties and Giant Piezoeletric Effect of 2D Janus WO3F monolayer","authors":"Hongbo Zhao, Longhua Ding, Na Ren, Xin Yu, Aizhu Wang, Mingwen Zhao","doi":"10.1039/d4cp02985b","DOIUrl":null,"url":null,"abstract":"Materials possessing both ferroelectricity and ferromagnetism are regarded as ideal candidates for electronic devices, such as nonvolatile memories. Based on first-principles calculation, we study systematically the crystal structure, electronic structure, magnetic, piezoelectric and ferroelectric properties of the two-dimensional van der Waals material WO3F monolayer. The WO3F monolayer is found to possess a robust square crystal structure, exhibiting exceptional stability and mechanical resilience. Magnetic characterization reveals that the material displays a ferromagnetic state with the magnetic moment of 1μB, alongside negligible magnetic anisotropy. In terms of ferroelectric properties, the WO3F monolayer demonstrates pronounced in-plane polarization, in stark contrast to relatively weak out-of-plane polarization, indicative of anisotropic polarization behavior. Additionally, the material’s piezoelectric response can be modulated through strain engineering, with the piezoelectric coefficient d11 at 4% tensile strain exceeding that of the vast majority of known 2D piezoelectric materials, underscoring its potential for versatile multifunctional applications in diverse fields including sensing, energy harvesting, and actuator technologies.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp02985b","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Materials possessing both ferroelectricity and ferromagnetism are regarded as ideal candidates for electronic devices, such as nonvolatile memories. Based on first-principles calculation, we study systematically the crystal structure, electronic structure, magnetic, piezoelectric and ferroelectric properties of the two-dimensional van der Waals material WO3F monolayer. The WO3F monolayer is found to possess a robust square crystal structure, exhibiting exceptional stability and mechanical resilience. Magnetic characterization reveals that the material displays a ferromagnetic state with the magnetic moment of 1μB, alongside negligible magnetic anisotropy. In terms of ferroelectric properties, the WO3F monolayer demonstrates pronounced in-plane polarization, in stark contrast to relatively weak out-of-plane polarization, indicative of anisotropic polarization behavior. Additionally, the material’s piezoelectric response can be modulated through strain engineering, with the piezoelectric coefficient d11 at 4% tensile strain exceeding that of the vast majority of known 2D piezoelectric materials, underscoring its potential for versatile multifunctional applications in diverse fields including sensing, energy harvesting, and actuator technologies.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.