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Influence of Polymorphism on the Electronic Structure of Ga2O3
Zitatschlüssel Swallow2020
Autor Swallow, Jack E. N. and Vorwerk, Christian and Mazzolini, Piero and Vogt, Patrick and Bierwagen, Oliver and Karg, Alexander and Eickhoff, Martin and Schörmann, Jörg and Wagner, Markus R. and Roberts, Joseph W. and Chalker, Paul R. and Smiles, Matthew J. and Murgatroyd, Philip and Razek, Sara A. and Lebens-Higgins, Zachary W. and Piper, Louis F. J. and Jones, Leanne A. H. and Thakur, Pardeep K. and Lee, Tien-Lin and Varley, Joel B. and Furthmüller, Jürgen and Draxl, Claudia and Veal, Tim D. and Regoutz, Anna
Seiten 8460–8470
Jahr 2020
ISSN 0897-4756
DOI 10.1021/acs.chemmater.0c02465
Journal Chemistry of Materials
Jahrgang 32
Nummer 19
Monat oct
Zusammenfassung 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 $\backslashbeta$-phase. Here, three polymorphs of Ga$_2$O$_3$, $\backslashalpha$, $\backslashbeta$ and $\backslashvarepsilon$, 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.
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