ECI Digital Archives

Title

From defects to alloys: Computational design of non-stoichiometric materials

Authors

Stephan Lany, National Renewable Energy Laboratory, Golden, CO 80401Follow

Conference Dates

September 4-8, 2016

Abstract

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 [1]. (c) Disorder and extended anti-site defects in the photovoltaic Cu chalcogenides Cu₂SnS₃ and Cu₂ZnSnS₄ [2,3].

[1] H. Peng, P. Ndione, D.S. Ginley, A. Zakutayev, S. Lany, Phys. Rev. X 5, 021016 (2015).

[2] P. Zawadzki, A. Zakutayev, S. Lany, Phys. Rev. Appl. 3, 034007 (2015).

[3] P. Zawadzki, A. Zakutayev, S. Lany, Phys. Rev. B 92, 201204(R) (2015).

Recommended Citation

Stephan Lany, "From defects to alloys: Computational design of non-stoichiometric materials" in "Nonstoichiometric Compounds VI", ECI Symposium Series, (2016). https://dc.engconfintl.org/nonstoichiometric_vi/31