Boer, T. de ; Bekheet, M. F. ; Gurlo, A. ; Riedel, R. ; Moewes, A. (2016)
Band gap and electronic structure of cubic, rhombohedral, and orthorhombicIn2O3polymorphs: Experiment and theory.
In: Physical Review B, 93 (15)
doi: 10.1103/PhysRevB.93.155205
Artikel, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2016 |
| Autor(en): | Boer, T. de ; Bekheet, M. F. ; Gurlo, A. ; Riedel, R. ; Moewes, A. |
| Art des Eintrags: | Bibliographie |
| Titel: | Band gap and electronic structure of cubic, rhombohedral, and orthorhombicIn2O3polymorphs: Experiment and theory |
| Sprache: | Englisch |
| Publikationsjahr: | 18 April 2016 |
| Verlag: | American Physical Society Publications |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review B |
| Jahrgang/Volume einer Zeitschrift: | 93 |
| (Heft-)Nummer: | 15 |
| DOI: | 10.1103/PhysRevB.93.155205 |
| URL / URN: | http://doi.org/10.1103/PhysRevB.93.155205 |
| Kurzbeschreibung (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. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Disperse Feststoffe |
| Hinterlegungsdatum: | 17 Mär 2017 10:35 |
| Letzte Änderung: | 18 Aug 2021 08:50 |
| PPN: | |
| Sponsoren: | 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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