Tackling Disorder in γ-Ga 2 O 3 .

Autor: Ratcliff LE; Department of Materials, Imperial College London, London, SW7 2AZ, UK.; Center for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, BS8 1TS, UK., Oshima T; Department of Electrical and Electronic Engineering, Saga University, Saga, 840-8502, Japan., Nippert F; Technische Universität Berlin, Institute of Solid State Physics, Hardenbergstrasse 36, 10623, Berlin, Germany., Janzen BM; Technische Universität Berlin, Institute of Solid State Physics, Hardenbergstrasse 36, 10623, Berlin, Germany., Kluth E; Institut für Physik, Otto-von-Guericke-Universität Magdeburg, Universitätsplatz 2, 39106, Magdeburg, Germany., Goldhahn R; Institut für Physik, Otto-von-Guericke-Universität Magdeburg, Universitätsplatz 2, 39106, Magdeburg, Germany., Feneberg M; Institut für Physik, Otto-von-Guericke-Universität Magdeburg, Universitätsplatz 2, 39106, Magdeburg, Germany., Mazzolini P; Paul-Drude-Institut für Festkörperelektronik, Leibniz-Institut im Forschungsverbund Berlin e.V., Hausvogteiplatz 5-7, 10117, Berlin, Germany., Bierwagen O; Paul-Drude-Institut für Festkörperelektronik, Leibniz-Institut im Forschungsverbund Berlin e.V., Hausvogteiplatz 5-7, 10117, Berlin, Germany., Wouters C; Leibniz-Institut für Kristallzüchtung, Max-Born-Str. 2, 12489, Berlin, Germany., Nofal M; Leibniz-Institut für Kristallzüchtung, Max-Born-Str. 2, 12489, Berlin, Germany., Albrecht M; Leibniz-Institut für Kristallzüchtung, Max-Born-Str. 2, 12489, Berlin, Germany., Swallow JEN; Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK., Jones LAH; Stephenson Institute for Renewable Energy and Department of Physics, University of Liverpool, Liverpool, L69 7ZF, UK., Thakur PK; Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK., Lee TL; Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK., Kalha C; Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK., Schlueter C; Deutsches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607, Hamburg, Germany., Veal TD; Stephenson Institute for Renewable Energy and Department of Physics, University of Liverpool, Liverpool, L69 7ZF, UK., Varley JB; Lawrence Livermore National Laboratory, Livermore, CA, 94550, USA., Wagner MR; Technische Universität Berlin, Institute of Solid State Physics, Hardenbergstrasse 36, 10623, Berlin, Germany., Regoutz A; Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK.
Jazyk: angličtina
Zdroj: Advanced materials (Deerfield Beach, Fla.) [Adv Mater] 2022 Sep; Vol. 34 (37), pp. e2204217. Date of Electronic Publication: 2022 Aug 17.
DOI: 10.1002/adma.202204217
Abstrakt: Ga 2 O 3 and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as Ga 2 O 3 offers potential for electronic structure engineering, which is of particular interest for a range of applications, such as power electronics. γ-Ga 2 O 3 presents a particular challenge across synthesis, characterization, and theory due to its inherent disorder and resulting complex structure-electronic-structure relationship. Here, density functional theory is used in combination with a machine-learning approach to screen nearly one million potential structures, thereby developing a robust atomistic model of the γ-phase. Theoretical results are compared with surface and bulk sensitive soft and hard X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, spectroscopic ellipsometry, and photoluminescence excitation spectroscopy experiments representative of the occupied and unoccupied states of γ-Ga 2 O 3 . The first onset of strong absorption at room temperature is found at 5.1 eV from spectroscopic ellipsometry, which agrees well with the excitation maximum at 5.17 eV obtained by photoluminescence excitation spectroscopy, where the latter shifts to 5.33 eV at 5 K. This work presents a leap forward in the treatment of complex, disordered oxides and is a crucial step toward exploring how their electronic structure can be understood in terms of local coordination and overall structure.
(© 2022 The Authors. Advanced Materials published by Wiley-VCH GmbH.)
Databáze: MEDLINE
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