Stable single-layer honeycomb like structure of silica

Abstract

Silica or SiO${}_2$, the main constituent of earth's rocks has several 3D complex crystalline and amorphous phases, but it does not have a graphite like layered structure in 3D. Our theoretical analysis and numerical calculations from the first-principles predict a single-layer honeycomb like allotrope, h$\alpha$-silica, which can be viewed to be derived from the oxidation of silicene and it has intriguing atomic structure with re-entrant bond angles in hexagons. It is a wide band gap semiconductor, which attains remarkable electromechanical properties showing geometrical changes under external electric field. In particular, it is an auxetic metamaterial with negative Poisson's ratio and has a high piezoelectric coefficient. While it can form stable bilayer and multilayer structures, its nanoribbons can show metallic or semiconducting behavior depending on their chirality. Coverage of dangling Si orbitals by foreign adatoms can attribute new functionalities to h$\alpha$-silica. In particular, Si${}_2$O${}_5$, where Si atoms are saturated by oxygen atoms from top and bottom sides alternatingly can undergo a structural transformation to make silicatene, another stable, single layer structure of silica.

arXiv commentAccepted for publication in Physical Review Letters

References in corpus (6)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Van der Waals heterostructures
• Two and one-dimensional honeycomb structures of silicon and germanium
• Monolayer honeycomb structures of group IV elements and III-V binary compounds
• Local Reconstructions of Silicene Induced by Adatoms

Cited by in corpus (18)

• Band Alignment of 2D Semiconductors for Designing Heterostructures with Momentum Space Matching
• Novel Two-Dimensional Silicon Dioxide with in-plane Negative Poisson's Ratio
• Negative Poisson's Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides
• Current developments in silicene and germanene
• Nanoscale Charge Balancing Mechanism in Alkali Substituted Calcium-Silicate-Hydrate Gels
• Introduction to the Physics of Silicene and other 2D Materials
• Semi-Dirac Semimetal in Silicene Oxide
• Adsorption of Group-IV Elements on Graphene, Silicene, Germanene, Stanene: Dumbbell Formation
• Dissociative Adsorption of Molecules on Graphene and Silicene
• Highly surface-active Ca(OH)${}_2$ monolayer as a CO${}_2$ capture material
• Quantum thermoelectrics based on 2-D Semi-Dirac materials
• Negative Poisson's ratio in graphene-based carbon foams
• Novel 2D Silica Monolayers with Tetrahedral and Octahedral Configurations
• Quantum Hall studies of a Semi-Dirac Nanoribbon
• Tin monochalcogenide heterostructures as mechanically rigid infrared bandgap semiconductors
• $\text{Ab initio}$ prediction of a two-dimensional variant of the iridate IrO${}_2$
• Localization and spin transport in honeycomb structures with spin-orbit coupling
• Electric field modulation on negative Poisson's ratio of Two-dimensional arsenic and antimony monolayers by first-principles calculation