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) | Zendy

Pan Jie | Zendy; Cordell Jacob | Zendy; Tucker Garritt J. | Zendy; Tamboli Adele C. | Zendy; Zakutayev Andriy | Zendy; Lany Stephan | Zendy

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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 .

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