4 research outputs found
Influence of Polymorphism on the Electronic Structure of Ga2O3
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