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C2.1 Surface structure, stability and energy
of Ga2O3 surfaces



Overview of the research project:

Oxides pose a noticeable challenge to density functional theory as standard treatments of the exchange-correlation interaction suffer from several severe shortcomings. Furthermore, these materials exhibit large unit cells, and the relaxations and reconstructions of their surfaces is largely unexplored. The latter includes, amongst others, the concentration of surface or near-surface oxygen vacancies. We also note that the surface structure is controlled by the composition, pressure, and temperature of the environment. Also the doping (intentionally or unintentionally) of the bulk results in the formation of a mesoscopic space-charge layer with significant influence on the surface energies and stabilities.

All this is considered in the PhD project where we compute surface structure, stability, and energy of Ga2O3 surfaces as a function of doping levels, O2 pressure, and temperature. This task also requires some method developments. Close contact with experimental groups is essential for the success.

Major accomplishments expected:

Surface structure, stability, and energy of Ga2O3 surfaces as a function of — doping levels, — O2 pressure, — temperature. This is also relevant for the shape of nano (and bigger) crystals. The developed methodology enable later studies for other systems with bigger unit cells, as e.g. In2O3.


Collaboration with partners in the project:

Cluster C3 “Fundamentals of Growth”, i.e. Günther Wagner and Oliver Bierwagen.

Collaboration with clusters is highly favourable, in particular with C4 “Atomic defects”, doping and defect engineering and later on with regards to the fabrication of devices with FBH and UL.

The Research Team



Konstantin Lion  
PhD student

Konstantin Lion is from Berlin, Germany, where he has obtained his MSc in 2018 at the Humboldt-Universität zu Berlin. He has previously worked on the description of elastic properties of Ga2O3 and the description of x-ray absorption spectra of crystalline organic semiconductors. Konstantin’s current PhD project revolves around the calculation of surface properties of Ga2O3 and other group-III sesquioxides using density functional theory and ab initio atomistic thermodynamics.


Project lead

If you have queries about the project, please contact the PI:
Matthias Scheffler, Fritz-Haber-Institut
Claudia Draxl, Humboldt Universität zu Berlin



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The Leibniz ScienceCampus GraFOx is a network of two Leibniz Institutes, two universities and one institute of the Max Planck Society. It is based in Berlin, Germany.


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Kai Hablizel

Paul-Drude Institut für Festkörperelektronik (PDI)
Leibniz-Institut im Forschungsverbund Berlin e.V.
Tel.: +49 30 20377-342




Prof. Dr. Henning Riechert, PDI

Scientific Coordinator:

Dr. Oliver Bierwagen, PDI
Dr. Martin Albrecht, IKZ