Molecular charge transfer by adsorbing TCNQ/TTF molecules via π–π interaction: a simple and effective strategy to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons

Literature Information

Publication Date 2014-11-05
DOI 10.1039/C4CP03690E
Impact Factor 3.676
Authors

Dan Liu, Guangtao Yu, Yuanhui Sun, Xuri Huang, Jia Guan, Hui Zhang, Hui Li, Wei Chen


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Abstract

By means of first-principles computations, we first propose a simple and effective strategy through the molecular charge transfer via noncovalent π–π interaction to modulate the electronic and magnetic properties of zigzag SiC nanoribbons (zSiCNRs). This charge transfer is induced by adsorbing the electron-withdrawing/donating tetracyanoquinodimethane (TCNQ) or tetrathiafulvalene (TTF) molecules on the surface of the pristine zSiCNR. It is revealed that all the TCNQ- and TTF-modified zSiCNR-systems can exhibit considerable adsorption energies in the range from −137.2 to −184.0 kJ mol−1 and from −71.3 to −76.9 kJ mol−1, respectively, indicating that these zSiCNR-complexes possess high structure stabilities. This kind of a molecular charge transfer via π–π interaction can break the magnetic degeneracy of zSiCNRs, and the sole ferromagnetic (FM) metallicity and even antiferromagnetic (AFM) half-metallicity can be achieved. These intriguing findings will be advantageous for promoting SiC-based nanomaterials in the application of spintronics and multifunctional nanodevices in the near future.

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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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