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- Title
Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN2:ZnO system.
- Authors
Pan, Jie; Cordell, Jacob J.; Tucker, Garritt J.; Zakutayev, Andriy; Tamboli, Adele C.; Lany, Stephan
- Abstract
We present a new solid-state material phase which is a disordered solid solution but offers many ordered line-compound features. The emergent physical phenomena are rooted in the perfect short-range order which conserves the local octet rule. We model the dual-sublattice-mixed semiconductor alloy (ZnSnN 2 ) 1 − x (ZnO) 2 x using first-principles calculations, Monte-Carlo simulations with a model Hamiltonian, and an extension of the regular solution model by incorporating short-range order. We demonstrate that this unique solid solution, occurring at a "magic" composition, can provide an electronically pristine character without disorder-induced charge localization and, therefore, a superior carrier transport similar to ordered phases. Interestingly, this phase shows singularities that are absent in the conventional solid-solution models, such as the regular solution and band-gap bowing model. Thermodynamically, this alloy phase has a sharply reduced enthalpy at its composition (like a line compound), but it still requires the entropy from long-range disorder to be stabilized at experimentally accessible temperatures.
- Publication
NPJ Computational Materials, 2020, Vol 6, Issue 1, p1
- ISSN
2057-3960
- Publication type
Article
- DOI
10.1038/s41524-020-0331-8