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Completely flat two-dimensional Zn<sub>3</sub>O<sub>2</sub> monolayer with triangle and pentangle coordinated networks.

Author
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
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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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