Multiferroic hydrogenated graphene bilayer

Literature Information

Publication Date 2020-03-24
DOI 10.1039/C9CP06469A
Impact Factor 3.676
Authors

Jo Hsueh Lee, Cheng-Hung Cheng, Bo-Rong Liao, Shi-Hsin Lin


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Abstract

We investigated the multiferroic properties of a hydrogenated graphene bilayer using first-principles calculations. The proposed material is composed of one fully hydrogenated and one semi-hydrogenated graphene monolayer. Inside the van der Waals gap, hydrogen atoms are only adsorbed on either the top or the bottom layer of graphene, thus breaking the centrosymmetry. The calculated electric polarization is 0.137 × 10−10 C m−1, with the transition barrier of switching the polarization being 393 meV per formula unit. We showed that ferroelectricity can be preserved down to atomic thickness. We also studied the domain wall energy and its migration for various domain wall densities, and our results indicate a robust polarization configuration against room temperature thermal fluctuation. As graphene is known to be able to sustain large strain, we further explored ferroelectricity tuning via strain, and found that the polarization can be effectively tuned up to 20% without perturbing the polarization switching barrier. Our results suggest a realizable multiferroic two-dimensional material using the most used two-dimensional material, graphene.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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