Premium
Computational Materials Design: Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN 2 :O (Adv. Mater. 11/2019)
Author(s) -
Pan Jie,
Cordell Jacob,
Tucker Garritt J.,
Tamboli Adele C.,
Zakutayev Andriy,
Lany Stephan
Publication year - 2019
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201970080
Subject(s) - materials science , metastability , doping , dual (grammatical number) , impurity , non equilibrium thermodynamics , stoichiometry , mixing (physics) , nanotechnology , chemical physics , thermodynamics , chemistry , optoelectronics , organic chemistry , art , physics , literature , quantum mechanics
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 ZnSnN 2 is elucidated. The key to this behavior lies in the formation of the metastable dual sublattice mixed solid solution Zn 1+ x S 1− x nN 2−2 x O 2 x .