Perfect Short-Range Ordered Alloy with Line-Compound-Like Properties in the ZnSnN2:ZnO System: Article No. 63

Jie Pan, Jacob Cordell, Garritt Tucker, Andriy Zakutayev, Adele Tamboli, Stephan Lany

Research output: Contribution to journalArticlepeer-review

19 Scopus Citations

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.

Original languageAmerican English
Article number63
Number of pages6
Journalnpj Computational Materials
Volume6
Issue number1
DOIs
StatePublished - 2020

Bibliographical note

Publisher Copyright:
© 2020, This is a U.S. government work and not under copyright protection in the U.S.; foreign copyright protection may apply.

NREL Publication Number

  • NREL/JA-5K00-76375

Keywords

  • electronic structure
  • nitrides
  • solid solution

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