Silicite: the layered allotrope of silicon

Abstract

Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon crystal, they have wider indirect band gaps but also increased absorption in the visible range making them more interesting for photovoltaic applications. These stable phases consist of intriguing stacking of dumbbell patterned silicene layers having trigonal structure with $\sqrt{3}\times \sqrt{3}$ periodicity of silicene and have cohesive energies smaller but comparable to that of the cubic diamond silicon. Our findings also provide atomic scale mechanisms for the growth of multilayer silicene as well as silicites.

References in corpus (8)

• Two and one-dimensional honeycomb structures of silicon and germanium
• Evidence of silicene in honeycomb structures of silicon on Ag(111)
• Evidence for Dirac Fermions in a honeycomb lattice based on silicon
• Silicon and III-V compound nanotubes: structural and electronic properties
• Armchair nanoribbons of silicon and germanium honeycomb structures
• Self healing of vacancy defects in single layer graphene and silicene
• The atomic structure of the $\sqrt{3}\times \sqrt{3}$ phase of silicene on Ag(111)
• Local Reconstructions of Silicene Induced by Adatoms

Cited by in corpus (11)

• Introduction to the Physics of Silicene and other 2D Materials
• An optimized interatomic potential for silicon and its application to thermal stability of silicene
• Adsorption of Group-IV Elements on Graphene, Silicene, Germanene, Stanene: Dumbbell Formation
• Dissociative Adsorption of Molecules on Graphene and Silicene
• Semimetallic single atomic layer silicon allotrope with Dirac fermions
• Dirac Cone Pairs in Silicene Induced by Interface Si-Ag Hybridization: A First Principles Effective Band Study
• Stable Dirac semi-metal in the allotrope of IV elements
• Crossover between Silicene and Ultra-Thin Si Atomic Layers on Ag(111) Surfaces
• π-Conjugation in Epitaxial Si(111)-($\sqrt{3}$$\times$$\sqrt{3}$) Surface: an Unconventional "Bamboo Hat" Bonding Geometry for Si
• Moderate bandgap and high carrier mobility simultaneously realized in bilayer silicene by oxidation
• Transition between half-metal and ferromagnetic semiconductor induced by silicon vacancy in epitaxial silicene