First-principles study on competing phases of silicene: Effect of substrate and strain

Abstract

The stability and electronic structure of competing silicene phases under in-plane compressive stress, either free-standing or on the ZrB${}_2$(0001) surface, has been studied by first-principles calculations. A particular ($\sqrt{3}\times \sqrt{3}$)-reconstructed structural modification was found to be stable on the ZrB${}_2$(0001) surface under epitaxial conditions. In contrast to the planar and buckled forms of free-standing silicene, in this "planar-like" phase, all but one of the Si atoms per hexagon reside in a single plane. While without substrate, for a wide range of strain, this phase is energetically less favorable than the buckled one, it is calculated to represent the ground state on the ZrB${}_2$(0001) surface. The atomic positions are found to be determined by the interactions with the nearest neighbor Zr atoms competing with Si-Si bonding interactions provided by the constraint of the honeycomb lattice.

27 pages, 9 figures. Accepted by PRB

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• Avoiding critical-point phonon instabilities in two-dimensional materials: The origin of the stripe formation in epitaxial silicene
• Bending sound in graphene: origin and manifestation
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• Stacking-configuration-enriched essential properties in bilayer silicenes
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• Bandgap engineering in an epitaxial two-dimensional honeycomb Si${}_{6-x}$Ge${}_x$ alloy
• Phonon-confinement theory of thermal conductivity in ultrathin silicon films
• Does the Dirac Cone Exist in Silicene on Metal Substrates?