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 | 
| Journal | :  Journal of physics. Condensed matter : an Institute of Physics journal | 
| Date Published | :  2018 | 
| ISSN Number | :  0953-8984 | 
| URL | :  https://doi.org/10.1088/1361-648X/aaa8c8 | 
| DOI | :  10.1088/1361-648X/aaa8c8 | 
| Short Title | :  J Phys Condens Matter | 
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