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Band gap and electronic structure of cubic, rhombohedral, and orthorhombicIn2O3polymorphs: Experiment and theory

de Boer, T. and Bekheet, M. F. and Gurlo, A. and Riedel, R. and Moewes, A. (2016):
Band gap and electronic structure of cubic, rhombohedral, and orthorhombicIn2O3polymorphs: Experiment and theory.
In: Physical Review B, American Physical Society Publications, 93, (15), ISSN 2469-9950,
[Online-Edition: http://doi.org/10.1103/PhysRevB.93.155205],
[Article]

Abstract

Recent studies on In2O3 have revealed a rich phase diagram and have led to the discovery of new In2O3 polymorphs, including the synthesis and ambient recovery of Pbcn In2O3. The electronic properties of this new phase are studied together with other better-known polymorphs (Ia ¯ 3 and R¯3c) using soft x-ray absorption and emission spectroscopy, directly probing the partial density of states and transition matrix elements. Together with complementary full-potential all-electron density functional theory calculations, this allows important material parameters, such as the electronic band gap and partial density of states, to be elucidated. Excellent agreement between experiment and theory is obtained, with band gaps of 3.2±0.3,3.1±0.3, and 2.9±0.3 eV determined for the Ia¯3, R¯3c, and Pbcn In2O3 polymorphs, respectively. The effective mass of carriers in Pbcn In2O3 is predicted to be 12% less than in the widely used Ia3 polymorph while having a similar effective optical band gap.

Item Type: Article
Erschienen: 2016
Creators: de Boer, T. and Bekheet, M. F. and Gurlo, A. and Riedel, R. and Moewes, A.
Title: Band gap and electronic structure of cubic, rhombohedral, and orthorhombicIn2O3polymorphs: Experiment and theory
Language: English
Abstract:

Recent studies on In2O3 have revealed a rich phase diagram and have led to the discovery of new In2O3 polymorphs, including the synthesis and ambient recovery of Pbcn In2O3. The electronic properties of this new phase are studied together with other better-known polymorphs (Ia ¯ 3 and R¯3c) using soft x-ray absorption and emission spectroscopy, directly probing the partial density of states and transition matrix elements. Together with complementary full-potential all-electron density functional theory calculations, this allows important material parameters, such as the electronic band gap and partial density of states, to be elucidated. Excellent agreement between experiment and theory is obtained, with band gaps of 3.2±0.3,3.1±0.3, and 2.9±0.3 eV determined for the Ia¯3, R¯3c, and Pbcn In2O3 polymorphs, respectively. The effective mass of carriers in Pbcn In2O3 is predicted to be 12% less than in the widely used Ia3 polymorph while having a similar effective optical band gap.

Journal or Publication Title: Physical Review B
Volume: 93
Number: 15
Publisher: American Physical Society Publications
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Dispersive Solids
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 17 Mar 2017 10:35
Official URL: http://doi.org/10.1103/PhysRevB.93.155205
Identification Number: doi:10.1103/PhysRevB.93.155205
Funders: Research described in this work was performed at the Canadian Light Source, which is supported by the Natural Sciences and Engineering Research Council of Canada (NSERC),, the National Research Council Canada, the Canadian Institutes of Health Research, the Province of Saskatchewan, Western Economic Diversification Canada, and the University of Saskatchewan., The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231., We acknowledge support from NSERC and the Canada Research Chair program., The computational component of this work was enabled by resources provided by WestGrid (www.westgrid.ca) and Compute Canada Calcul Canada (www.computecanada.ca).
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