First-principles study of the triwing graphenenanoribbons: junction-dependent electronic structures and electric field modulations
文献信息
Yi Ding, Yanli Wang
Using first-principles calculations, we investigate the structural, electronic and magnetic properties of triwing zigzag graphene nanoribbons (TW-ZGNRs), as well as the electric field effects on their electronic structures. The TW-ZGNRs have comparable energetic stabilities to the normal ZGNRs and exhibit fascinating junction-dependent electronic properties. With the sp2 hybridized junctions, the TW-ZGNRs undergo a Peierls distortion and behave as ferromagnetic metals. While the TW-ZGNRs with sp3 hybridized junctions become semiconductors, which have a ferrimagnetic ground state. An external electric field can further modulate the band structures of semiconducting TW-ZGNRs. The parallel electric field directly moves the flat bands around the Fermi level, while the perpendicular field controls the edge states at the ribbon wings. By these electric field modulations, the band gaps are effectively tuned and half-metallicity can be induced into TW-ZGNRs. Our studies demonstrate that the junctions play an important role in the electronic structures of TW-ZGNRs, which have well-tunable electronic and magnetic properties for potential applications in nanoelectronics and spintronics.
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Physical Chemistry Chemical Physics

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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