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

Borlido P, Marques MAL, Botti S (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Physical Chemistry Chemical Physics Royal Society of Chemistry

Book Volume: 23

Pages Range: 16942-16947

Journal Issue: 31

DOI: 10.1039/d1cp01316e

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. This journal is

Involved external institutions

Friedrich-Schiller-Universität Jena DE Germany (DE) Martin-Luther-Universität Halle-Wittenberg (MLU) DE Germany (DE)

How to cite

APA:

Borlido, P., Marques, M.A.L., & Botti, S. (2021). Bishop's hat silicene: A planar square silicon bilayer decorated with adatoms. Physical Chemistry Chemical Physics, 23(31), 16942-16947. https://doi.org/10.1039/d1cp01316e

MLA:

Borlido, Pedro, Miguel A. L. Marques, and Silvana Botti. "Bishop's hat silicene: A planar square silicon bilayer decorated with adatoms." Physical Chemistry Chemical Physics 23.31 (2021): 16942-16947.

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