Electronic and magnetic properties of the one-dimensional interfaces of two-dimensional lateral GeC/BP heterostructures

Literature Information

Publication Date 2019-04-02
DOI 10.1039/C9CP01196J
Impact Factor 3.676
Authors

Hao Wang, Wei Wei, Fengping Li, Baibiao Huang, Ying Dai


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Abstract

We studied the electronic and magnetic properties of one-dimensional (1D) interfaces of two dimensional (2D) GeC/BP lateral heterostructures by first-principles calculations. We showed that an inner electric field exists in the heterostructures, and the 1D interfaces exhibit metallic properties when the ribbon width is larger than a critical value. In other words, the 1DEG/1DHG (one dimensional electron gas/one dimensional hole gas) with π bonding character appear at the interfaces. We verified that the existence of the polar discontinuity at the interfaces is the pre-requisite for this insulator-to-metal transition, which can be understood by the topology classification of the formal polarization of the honeycomb structures with C3 symmetry and the corresponding charge compensation mechanism was also discussed. We predicted the emergence of magnetism at the interfaces, with the width-dependent spin polarization being attributed to the Stoner instability. Increasing DOS at the interfaces leads to a paramagnetic to ferromagnetic transition.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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