Journal
NPJ COMPUTATIONAL MATERIALS
Volume 6, Issue 1, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/s41524-020-0331-8
Keywords
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Funding
- U.S. Department of Energy (DOE) [DE-AC36-08GO28308]
- Alliance for Sustainable Energy, LLC
- Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division
- Energy Frontier Research Center Center for Next Generation of Materials Design
- DOE Office of Science under the Science Undergraduate Laboratory Internship Program (SULI)
- Office of Energy Efficiency and Renewable Energy
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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 (ZnSnN2)(1-x)(ZnO)(2x) 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.
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