journal article·2020-10-13Open access

Influence of Polymorphism on the Electronic Structure of Ga2O3

Jack E. N. Swallow, Christian Vorwerk, Piero Mazzolini, Patrick Vogt, Oliver Bierwagen, Alexander Karg, Martin Eickhoff, Jörg Schörmann, Markus R. Wagner, Joseph W. Roberts, Paul R. Chalker, Matthew J. Smiles, Philip Murgatroyd, Sara A. Razek, Zachary W. Lebens-Higgins, Louis F. J. Piper, Leanne A. H. Jones, Pardeep K. Thakur, Tien-Lin Lee, Joel B. Varley, Jürgen Furthmüller, Claudia Draxl, Tim D. Veal, Anna Regoutz

Chemistry of Materials· Volume 32· Issue 19

Abstract

The search for new wide-band-gap materials is intensifying to satisfy the need for more advanced and energy-efficient power electronic devices. Ga2O3 has emerged as an alternative to SiC and GaN, sparking a renewed interest in its fundamental properties beyond the main β-phase. Here, three polymorphs of Ga2O3, α, β, and ε, are investigated using X-ray diffraction, X-ray photoelectron and absorption spectroscopy, and ab initio theoretical approaches to gain insights into their structure–electronic structure relationships. Valence and conduction electronic structure as well as semicore and core states are probed, providing a complete picture of the influence of local coordination environments on the electronic structure. State-of-the-art electronic structure theory, including all-electron density functional theory and many-body perturbation theory, provides detailed understanding of the spectroscopic results. The calculated spectra provide very accurate descriptions of all experimental spectra and additionally illuminate the origin of observed spectral features. This work provides a strong basis for the exploration of the Ga2O3 polymorphs as materials at the heart of future electronic device generations.
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Research context

OpenAlex topics: Ga2O3 and related materials · ZnO doping and properties · Advanced Photocatalysis Techniques

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Stephenson Institute for Renewable Energy and Department of Physics, University of Liverpool, Liverpool L69 7ZF, U.K.

Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin 12456, Germany

Paul-Drude-Institut fur Festkörperelektronik, Leibniz-Institut im Forschungsverbund Berlin e.V., Hausvogteiplatz 5-7, Berlin 10117, Germany

Institut für Festkörperphysik, Universität Bremen, Otto-Hahn-Allee 1, Bremen 28359, Germany

Institute of Experimental Physics I, Justus Liebig University Giessen, 35392 Giessen, Germany

Institute of Solid State Physics, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin, Germany

School of Engineering, University of Liverpool, Brownlow Hill, Liverpool L69 3GH, U.K.

Department of Physics, Binghamton University, State University of New York, Binghamton, New York 13850, United States

Materials Science and Engineering, Binghamton University, State University of New York, Binghamton, New York 13850, United States

Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot OX11 0DE, U.K.

Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, U.K.

Lawrence Livermore National Laboratory, Livermore, California 94550, United States

Institut für Festkörpertheorie und -optik and European Theoretical Spectroscopy Facility, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, D-07743 Jena, Germany

Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.

Funding

Leibniz-Gemeinschaft · Royal Society of Chemistry · Division of Materials Research

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