BN nanoflake quantum-dot arrays: structural stability, and electronic and half-metallic properties

Literature Information

Publication Date 2017-07-03
DOI 10.1039/C7CP02391J
Impact Factor 3.676
Authors

R. Hu, Z. H. Zhang, Z. Q. Fan


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Abstract

New one-dimensional (1D) crystals, 1D quantum-dot arrays(1D QDAs), are proposed and constructed by an ordered arrangement of zigzag-edged triangular h-BN nanoflakes. Their geometrical stability is confirmed by the calculated binding energy, phonon dispersion and molecular dynamics simulation. These 1D QDAs demonstrate different quantum confinement effects on electronic and half-metallic properties due to different linking modes. For example, in the nonmagnetic state, different 1D QDAs are predicted to be semiconductors or metals remarkably depending on their linking manner, whereas in the ferromagnetic state, they are found to be all prominent half-metals but with greatly different gaps from ∼0.6 to 5.1 eV, reaching a difference almost as large as 10 times. In addition, the study on the electric–magnetic coupling effects suggests that the applied traversed electric field can significantly benefit the enhancement of 1D QDA half-metallicity by further enlarging the gap.

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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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