Band gap bowing in NixMg1-xO.

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Title: Band gap bowing in NixMg1-xO.
Authors: Niedermeier, CA
Råsander, M
Rhode, S
Kachkanov, V
Zou, B
Alford, N
Moram, MA
Item Type: Journal Article
Abstract: Epitaxial transparent oxide NixMg1-xO (0 ≤ x ≤ 1) thin films were grown on MgO(100) substrates by pulsed laser deposition. High-resolution synchrotron X-ray diffraction and high-resolution transmission electron microscopy analysis indicate that the thin films are compositionally and structurally homogeneous, forming a completely miscible solid solution. Nevertheless, the composition dependence of the NixMg1-xO optical band gap shows a strong non-parabolic bowing with a discontinuity at dilute NiO concentrations of x < 0.037. Density functional calculations of the NixMg1-xO band structure and the density of states demonstrate that deep Ni 3d levels are introduced into the MgO band gap, which significantly reduce the fundamental gap as confirmed by optical absorption spectra. These states broaden into a Ni 3d-derived conduction band for x > 0.074 and account for the anomalously large band gap narrowing in the NixMg1-xO solid solution system.
Issue Date: 9-Aug-2016
Date of Acceptance: 14-Jul-2016
URI: http://hdl.handle.net/10044/1/39293
DOI: https://dx.doi.org/10.1038/srep31230
ISSN: 2045-2322
Publisher: Nature Publishing Group
Journal / Book Title: Scientific Reports
Volume: 6
Copyright Statement: This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ © The Author(s) 2016
Publication Status: Published
Article Number: 31230
Appears in Collections:Faculty of Engineering
Materials
Faculty of Natural Sciences



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