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Promising optical characteristics of zinc peroxide from first-principles investigation
Université de Lille 1 Sciences et Technologies, Polytech'Lille, LGCgE-Lille Nord de France.
Université de Lille 1 Sciences et Technologies, Polytech'Lille, LGCgE-Lille Nord de France.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2017 (English)In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 263, p. 6-9Article in journal (Refereed) Published
Abstract [en]

The structural, electronic and optical properties of zinc peroxide have been investigated using first principle pseudopotential method within generalized gradient approximation (GGA) proposed by Perdew-Burke-Ernzerhof (PBE) and also within Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for the exchangecorrelation. An underestimated band gap (1.77 eV) along with the higher density of states and expanded energy bands around the Fermi level is obtained. The HSE06 approach corrects the band gap and allows a proper description of defects with energy levels close to the conduction band. According to the HSE06 calculations, the obtained band gap is 3.2 eV. This value is very close to semiconductors band gap such as TiO2 (3.1 eV). The dielectric constants are identified with respect to electronic band structure and are utilized to derive the other optical properties such as retractive index, energy loss function, reflectivity and absorption. This mainly shows that zinc peroxide is a poor absorber of visible light.

Place, publisher, year, edition, pages
2017. Vol. 263, p. 6-9
Keywords [en]
ZnO2, DFT, Optical properties
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-335748DOI: 10.1016/j.ssc.2017.06.012ISI: 000410842900002OAI: oai:DiVA.org:uu-335748DiVA, id: diva2:1163795
Available from: 2017-12-08 Created: 2017-12-08 Last updated: 2017-12-08Bibliographically approved

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Luo, WeiAhuja, Rajeev

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