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I09-Surface and Interface Structural Analysis	Tackling disorder in γ‐Ga2O3 Laura E. Ratcliff , Takayoshi Oshima , Felix Nippert , Benjamin M. Janzen , Elias Kluth , Rüdiger Goldhahn , Martin Feneberg , Piero Mazzolini , Oliver Bierwagen , Charlotte Wouters , Musbah Nofal , Martin Albrecht , Jack E. N. Swallow , Leanne A. H. Jones , Pardeep K. Thakur , Tien-Lin Lee , Curran Kalha , Christoph Schlueter , Tim D. Veal , Joel B. Varley , Markus R. Wagner , Anna Regoutz Advanced Materials DOI: 10.1002/adma.202204217 Diamond Proposal Number(s): [21430, 24670] Open Access Show Abstract ▼ Abstract: Ga2O3 and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as Ga2O3 offers potential for electronic structure engineering, which is of particular interest for a range of applications, such as power electronics. γ-Ga2O3 presents a particular challenge across synthesis, characterisation, and theory due to its inherent disorder and resulting complex structure – electronic structure relationship. Here, density functional theory is used in combination with a machine learning approach to screen nearly one million potential structures, thereby developing a robust atomistic model of the γ-phase. Theoretical results are compared with surface and bulk sensitive soft and hard X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, spectroscopic ellipsometry, and photoluminescence excitation spectroscopy experiments representative of the occupied and unoccupied states of γ-Ga2O3. The first onset of strong absorption at room temperature is found at 5.1 eV from spectroscopic ellipsometry, which agrees well with the excitation maximum at 5.17 eV obtained by PLE spectroscopy, where the latter shifts to 5.33 eV at 5 K. This work presents a leap forward in the treatment of complex, disordered oxides and is a crucial step towards exploring how their electronic structure can be understood in terms of local coordination and overall structure.	Jul 2022

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I09-Surface and Interface Structural Analysis

Tackling disorder in γ‐Ga2O3