Ferroelectricity and multiferroicity in two-dimensional Sc2P2Se6 and ScCrP2Se6 monolayers

文献情報

出版日 2020-03-06

DOI 10.1039/C9CP06966F

インパクトファクター 3.676

著者

Xukun Feng, Jian Liu, Xikui Ma, Mingwen Zhao

原文を見る

要旨

Two-dimensional (2D) multiferroic materials with coexistence of ferroelectricity and ferromagnetism have attracted extensive research interest due to novel physical properties and potential applications, such as in non-volatile storage nanodevices. Here, using first-principles calculations, we predicted two types of 2D materials, Sc2P2Se6 and ScCrP2Se6 monolayers with ferroelectric (FE) and multiferroic properties, respectively. The Sc2P2Se6 monolayer has out-of-plane FE polarization originating from the asymmetrical arrangement of P atoms. The FE phase is separated from the antiferroelectric (AFE) phase by an energy barrier of 0.13 eV, ensuring the stability of the FE state at room temperature. The ScCrP2Se6 monolayer formed by substituting half of the Sc atoms of Sc2P2Se6 with Cr exhibits multiferroic properties. The magnetic ground state of the ScCrP2Se6 monolayer is tunable, due to the disparity of an indirect exchange interaction between the FE and AFE phases. A reversible electrical switching between the ferromagnetic and antiferromagnetic states can be achieved in a multiferroic ScCrP2Se6 monolayer. Our theoretical results offer a new platform for the further study of 2D multiferroicity and nonvolatile magnetoelectric nanodevices.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.