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Influence of polymorphism on the electronic structure of Ga2O3

DOI: 10.1021/acs.chemmater.0c02465 DOI Help

Authors: Jack E. N. Swallow (University of Liverpool) , Christian Vorwerk (Humboldt-Universit ̈at zu Berlin) , Piero Mazzolini (Leibniz-Institut im Forschungsverbund Berlin) , Patrick Vogt (Leibniz-Institut im Forschungsverbund Berlin) , Oliver Bierwagen (Leibniz-Institut im Forschungsverbund Berlin) , Alexander Karg (Universitat Bremen) , Martin Eickhoff (Universitat Bremen) , Jörg Schörmann (University Giessen) , Markus R. Wagner (Technische Universitat Berlin) , Joseph William Roberts (University of Liverpool) , Paul R. Chalker (University of Liverpool) , Matthew J. Smiles (University of Liverpool) , Philip Murgatroyd (University of Liverpool) , Sara Mohamed (Binghamton University) , Zachary W. Lebens-Higgins (Binghamton University) , Louis F. J. Piper (University of Warwick) , Leanne A. H. Jones (University of Liverpool) , Pardeep K. Thakur (Diamond Light Source) , Tien-Lin Lee (Diamond Light Source) , Joel B. Varley (Lawrence Livermore National Laboratory) , Juergen Furthmüller (Friedrich-Schiller-Universitat) , Claudia Draxl (Humboldt-Universit ̈at zu Berlin) , Tim D. Veal (University of Liverpool) , Anna Regoutz (University College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Chemistry Of Materials

State: Published (Approved)
Published: September 2020
Diamond Proposal Number(s): 21430 , 24670

Abstract: The search for new wide band gap materials is intensifying to satisfy the need for more advanced and energy effcient 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.

Journal Keywords: Binding energy; Electronic structure; Crystal structure; Chemical calculations; Electrical conductivity

Diamond Keywords: Semiconductors

Subject Areas: Materials, Chemistry

Instruments: I09-Surface and Interface Structural Analysis

Other Facilities: Beamline 8.0.1 at Advanced Light Source

Added On: 07/09/2020 09:31

Discipline Tags:

Surfaces Hard condensed matter - electronic properties Physics Hard condensed matter - structures Electronics Materials Science

Technical Tags:

Spectroscopy X-ray Photoelectron Spectroscopy (XPS) Hard X-ray Photoelectron Spectroscopy (HAXPES)