Completely flat two-dimensional Zn<sub>3</sub>O<sub>2</sub> monolayer with triangle and pentangle coordinated networks.
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Abstract | :
Two-dimensional (2D) materials with strictly planar hyper-coordinated motifs are of great importance in fundamental science and potential applications but extremely rare. Here we theoretically design a novel 2D IIB-VIA inorganic system, namely Zn3O2 monolayer, by comprehensive first-principles computations. This Zn3O2 monolayer is composed from highly symmetrical tri-coordinated oxygen and tetra-coordinated zinc, featuring planar and peculiar triangle and pentangle combined bonded network. The newly predicted Zn3O2 monolayer possesses excellent dynamic and thermal stabilities and is also the lowest-energy structure of its 2D space indicated by particle swarm search, supporting its experimentally synthetic viability. A relatively wide band gap of 4.46 eV endows it potential applications in electronics and optoelectronics. The present findings provide a new field of hyper-coordinated 2D nanomaterials for study. |
Year of Publication | :
2018
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Journal | :
Journal of physics. Condensed matter : an Institute of Physics journal
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Date Published | :
2018
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ISSN Number | :
0953-8984
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URL | :
https://doi.org/10.1088/1361-648X/aaa8c8
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DOI | :
10.1088/1361-648X/aaa8c8
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Short Title | :
J Phys Condens Matter
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