Computational Materials Design: Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN₂:O (Adv. Mater. 11/2019)

Multinary materials show promise for many applications due to their functional tunability. In article number 1807406, Jie Pan, Stephan Lany, and co-workers demonstrate a predictive structure–synthesis–property model for the design of multinary materials, considering off-stoichiometry, disorder, impurities, defects, and non-equilibrium synthesis. Using this model, the origin of the mysterious doping behavior of ZnSnN2 is elucidated. The key to this behavior lies in the formation of the metastable dual sublattice mixed solid solution Zn1+xS1−xnN2−2xO2x.