Bishop's hat silicene: a planar square silicon bilayer decorated with adatoms

Literature Information

Publication Date 2021-08-02
DOI 10.1039/D1CP01316E
Impact Factor 3.676
Authors

Pedro Borlido, Miguel A. L. Marques, Silvana Botti


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Abstract

We investigate a family of free-standing quasi-two-dimensional silicon structures based on a planar square bilayer with adatom decorations. When attached to the bilayer, these adatoms form local reconstructions which resemble either a bishop's hat or elongated square bipyramids. We systematically constructed members of this family via exhaustive enumeration and then studied them using tight-binding and density-functional theory. We find that this geometry contributes significantly to the stability of the resulting structures, with some squared bilayers energetically more stable than the honeycomb bilayers. The most interesting phases were then characterized in more detail, and they all turned out metallic. Finally, we propose the [100] surface of ZrO2 as the most suitable substrate for the synthesis of these two-dimensional phases.

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Inside front cover

Front/Back Matter

DOI: 10.1039/B607756K

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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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