Half-metal state of a Ti2C monolayer by asymmetric surface decoration

Literature Information

Publication Date 2019-01-15
DOI 10.1039/C8CP07157H
Impact Factor 3.676
Authors

Jiming Zheng, Ruijiao He, Yun Wan, Puju Zhao, Ping Guo, Zhenyi Jiang


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Abstract

Searching for two-dimensional (2D) ferromagnetic materials is one of the key steps in 2D spintronics. 2D metal carbide/nitride materials (MXene) are widely regarded as promising candidates for this kind of material. However, when the surfaces are saturated with some functional groups during the preparation, the ground states of most of the MXenes transit from ferromagnetic (FM) to antiferromagnetic (AFM) or non-magnetic (NM) states. In this article, we propose a new method to avoid this problem by adopting asymmetric decoration of the MXene surface, which can make MXenes ferromagnetic ground states. Based on hybrid density functional theory calculations, our results show asymmetrical adsorption of negative ions or metal atoms makes the Ti atoms have different valence states, such as one sublayer Ti4+ and another Ti+, which prefer FM ground states. This research will deepen our understanding of the magnetic properties of 2D materials and contribute to the design of new 2D ferromagnetic materials.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

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