The atomic structure of the $\sqrt{3}\times \sqrt{3}$ phase of silicene on Ag(111)

Abstract

The growth of the $\sqrt{3}\times \sqrt{3}$ reconstructed silicene on Ag substrate has been frequently observed in experiments while its atomic structure and formation mechanism is poorly understood. Here by first-principles calculations we show that $\sqrt{3}\times \sqrt{3}$ reconstructed silicene is constituted by dumbbell units of Si atoms arranged in a honeycomb pattern. Our model shows excellent agreement with the experimentally reported lattice constant and STM image. We propose a new mechanism for explaining the spontaneous and consequential formation of $\sqrt{3}\times \sqrt{3}$ structures from $3\times 3$ structures on Ag substrate. We show that the $\sqrt{3}\times \sqrt{3}$ reconstruction is mainly determined by the interaction between Si atoms and have weak influence from Ag substrate. The proposed mechanism opens the path to understanding of multilayer silicon.

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Cited by in corpus (14)

• Current developments in silicene and germanene
• Silicite: the layered allotrope of silicon
• Adsorption of Group-IV Elements on Graphene, Silicene, Germanene, Stanene: Dumbbell Formation
• Dissociative Adsorption of Molecules on Graphene and Silicene
• Structural stability and energy-gap modulation through atomic protrusion in freestanding bilayer silicene
• Kagome silicene: a novel exotic form of two-dimensional epitaxial silicon
• Dirac Cone Pairs in Silicene Induced by Interface Si-Ag Hybridization: A First Principles Effective Band Study
• Experimental and theoretical determination of σ-bands on ("2$\sqrt{3}$x2$\sqrt{3}$") silicene grown on Ag(111)
• Stable Dirac semi-metal in the allotrope of IV elements
• Crossover between Silicene and Ultra-Thin Si Atomic Layers on Ag(111) Surfaces
• An Array of Layers in Silicon Sulfides: Chain-like and Ground State Structures
• Transferability of force fields for 2D silicon (silicene)
• Suitability of available interatomic potentials for Sn to model its 2D allotropes
• Stable Thin Clathrate Layers