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Cluster assembly route to a novel octagonal two-dimensional ZnO monolayer
Savitribai Phule Pune Univ, Dept Phys, Pune 411007, Maharashtra, India.;Bhabha Atom Res Ctr, Radiochem Div, Bombay 400085, Maharashtra, India..
Bhabha Atom Res Ctr, Radiochem Div, Bombay 400085, Maharashtra, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-6765-2084
Savitribai Phule Pune Univ, Dept Phys, Pune 411007, Maharashtra, India.;Savitribai Phule Pune Univ, Ctr Modeling & Simulat, Pune 411007, Maharashtra, India..
2017 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 29, no 33, 335501Article in journal (Refereed) Published
Abstract [en]

To explore the possibility of cluster assembly resulting in a two-dimensional (2D) stable monolayer of ZnO, a systematic study is performed on the structural evolution of bare and passivated stoichiometric clusters of ZnnOn, n = 1-8, using density-functional-theory-based first principles electronic structure calculations. The changes in hybridization are investigated with the aid of the site-projected partial density of states and partial charge density, while the effect of passivation and size on the ionicity of the cluster is studied using Bader charge analysis. The structural and chemical properties are found to be influenced by the coordination number of atoms in the clusters irrespective of the coordinating species. The physical parameters and hybridization of the states for the clusters on passivation resemble those of the bulk. Passivation thus provides an environment that leads to the stability of the clusters. Cluster assembly using the stable cluster geometries of passivated clusters (without the passivating atoms) has been shown to lead to stable 2D structures. This stability has been studied on the basis of binding energy, vibrational frequency, phonon dispersion and thermal properties. A new octagonal 2D monolayer planar geometry of ZnO is predicted.

Place, publisher, year, edition, pages
2017. Vol. 29, no 33, 335501
Keyword [en]
2D monolayer, octagonal ZnO monolayer, DFT, passivation, cluster calculations, monolayer, hexagonal ZnO monolayer
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-333067DOI: 10.1088/1361-648X/aa787eISI: 000406264100001PubMedID: 28738023OAI: oai:DiVA.org:uu-333067DiVA: diva2:1155728
Available from: 2017-11-09 Created: 2017-11-09 Last updated: 2017-11-09Bibliographically approved

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