Novel Two-Dimensional Silicon Dioxide with in-plane Negative Poisson's Ratio

Abstract

Silicon dioxide or silica, normally existing in various bulk crystalline and amorphous forms, is recently found to possess a two-dimensional structure. In this work, we use ab initio calculation and evolutionary algorithm to unveil three new 2D silica structures whose themal, dynamical and mechanical stabilities are compared with many typical bulk silica. In particular, we find that all these three 2D silica have large in-plane negative Poisson's ratios with the largest one being double of penta-graphene and three times of borophenes. The negative Poisson's ratio originates from the interplay of lattice symmetry and Si-O tetrahedron symmetry. Slab silica is also an insulating 2D material, with the highest electronic band gap (> 7 eV) among reported 2D structures. These exotic 2D silica with in-plane negative Poisson's ratios and widest band gaps are expected to have great potential applications in nanomechanics and nanoelectronics.

arXiv comment19 pages, 4 figures, published as Nano Lett., 17, 772 (2017). See also: http://pubs.acs.org/doi/abs/10.1021/acs.nanolett.6b03921

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