A novel 2D intrinsic metal-free ferromagnetic semiconductor Si3C8 monolayer

Literature Information

Publication Date 2023-12-05
DOI 10.1039/D3CP05005J
Impact Factor 3.676
Authors

Chengyong Zhong, Shuo Li


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Abstract

Metal-free magnets, a special kind of ferromagnetic (FM) material, have evolved into an important branch of magnetic materials for spintronic applications. We herein propose a silicon carbide (Si3C8) monolayer and investigate its geometric, electronic, and magnetic properties by using first-principles calculations. The thermal and dynamical stability of the Si3C8 monolayer was confirmed by ab initio molecular dynamics and phonon dispersion simulations. Our results show that the Si3C8 monolayer is a FM semiconductor with a band gap of 1.76 eV in the spin-down channel and a Curie temperature of 22 K. We demonstrate that the intrinsic magnetism of the Si3C8 monolayer is derived from pz orbitals of C atoms via superexchange interactions. Furthermore, the half-metallic state in the FM Si3C8 monolayer can be induced by electron doping. Our work not only illustrates that carrier doping could manipulate the magnetic states of the FM Si3C8 monolayer but also provides an idea to design two-dimensional metal-free magnetic materials for spintronic applications.

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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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