Choosing the correct hybrid for defect calculations: A case study on intrinsic carrier trapping in gallium oxide (Conference Presentation)

Michael Lorke; Peter Deak; Quoc D. Ho; Bálint Aradi; Thomas Frauenheim

doi:10.1117/12.2515495

8 March 2019 Choosing the correct hybrid for defect calculations: A case study on intrinsic carrier trapping in gallium oxide (Conference Presentation)

Michael Lorke, Peter Deak, Quoc D. Ho, Bálint Aradi, Thomas Frauenheim

Author Affiliations +

Proceedings Volume 10919, Oxide-based Materials and Devices X; 109190B (2019) https://doi.org/10.1117/12.2515495
Event: SPIE OPTO, 2019, San Francisco, California, United States

Abstract

The accuracy of DFT-based methods rely on the quality of the underlying functional. To test the quality of a functional, both the band gap and the generalized Koopmans theorem can be employed. As the fullfillment of the Koopmans theorem garantees correct localization, we can identify traped holes in (small) polaron states and assign the corresponding vertical transition levels as well as the atoms where these states are localized upon. We present a theoretical study of intrinsic defects in beta-Ga2O3, using an optimized, Koopmans-complient, hybrid functional as an example. It is shown that all observed photoluminescence bands of beta-Ga2O3 can be explained by electron recombination at trapped holes, with different intrinsic defects or nitrogen acting as hole traps.

Conference Presentation

Citation Download Citation

Michael Lorke, Peter Deak, Quoc D. Ho, Bálint Aradi, and Thomas Frauenheim "Choosing the correct hybrid for defect calculations: A case study on intrinsic carrier trapping in gallium oxide (Conference Presentation)", Proc. SPIE 10919, Oxide-based Materials and Devices X, 109190B (8 March 2019); https://doi.org/10.1117/12.2515495

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