From defects to alloys: Computational design of non-stoichiometric materials
September 4-8, 2016
Non-stoichiometry provides an important route to materials by design. Using an extensive toolset of first principles computations, we predict the evolution of materials properties with changes of the composition. These approaches span the range from isolated point defects, to highly doped materials with dopant-defect interactions, to alloy systems. Highlighted examples include: (a) Doping and defect phase diagram in Ga2O3, an ultra-wide band gap material receiving high current interest. (b) Heterostructural MnO-ZnO alloys, where the composition induced rock-salt to wurtzite transformation enables photo-electrochemical water splitting applications . (c) Disorder and extended anti-site defects in the photovoltaic Cu chalcogenides Cu2SnS3 and Cu2ZnSnS4 [2,3].
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Stephan Lany, "From defects to alloys: Computational design of non-stoichiometric materials" in "Nonstoichiometric Compounds VI", ECI Symposium Series, (2016). http://dc.engconfintl.org/nonstoichiometric_vi/31