Stable single-layer honeycomb like structure of silica

Physical Review Letters 112, 246803 (2014)

Stable single-layer honeycomb like structure of silica

V. Ongun Özçelik, S. Cahangirov, S. Ciraci

Silica or SiO2, 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, hα-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 hα-silica. In particular, Si2O5, 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.

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