Influence of Polymorphism on the Electronic Structure of Ga2O3

Swallow, Jack EN, Vorwerk, Christian, Mazzolini, Piero, Vogt, Patrick, Bierwagen, Oliver, Karg, Alexander, Eickhoff, Martin, Schoermann, Joerg, Wagner, Markus R, Roberts, Joseph W
et al (show 14 more authors) (2020) Influence of Polymorphism on the Electronic Structure of Ga2O3. CHEMISTRY OF MATERIALS, 32 (19). pp. 8460-8470.

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The search for new wide band gap materials is intensifying to satisfy the need for more advanced and energy efficient power electronic devices. Ga$_2$O$_3$ has emerged as an alternative to SiC and GaN, sparking a renewed interest in its fundamental properties beyond the main $\beta$-phase. Here, three polymorphs of Ga$_2$O$_3$, $\alpha$, $\beta$ and $\varepsilon$, 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 Ga$_2$O$_3$ polymorphs as materials at the heart of future electronic device generations.

Item Type: Article
Additional Information: Updated manuscript version after peer review
Uncontrolled Keywords: cond-mat.mtrl-sci, cond-mat.mtrl-sci
Depositing User: Symplectic Admin
Date Deposited: 05 Jun 2020 07:41
Last Modified: 18 Jan 2023 23:50
DOI: 10.1021/acs.chemmater.0c02465
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