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Influence of Polymorphism on the Electronic Structure of Ga2O3

Swallow, JEN; Vorwerk, C; Mazzolini, P; Vogt, P; Bierwagen, O; Karg, A; Eickhoff, M; ... Regoutz, A; + view all (2020) Influence of Polymorphism on the Electronic Structure of Ga2O3. Chemistry of Materials , 32 (19) pp. 8460-8470. 10.1021/acs.chemmater.0c02465. Green open access

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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 semi-core 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, provide 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.

Type: Article
Title: Influence of Polymorphism on the Electronic Structure of Ga2O3
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.chemmater.0c02465
Publisher version: https://doi.org/10.1021/acs.chemmater.0c02465
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10100312
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