Interplay Between Composition, Electronic Structure, Disorder, and Doping Due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN2:O: Article No. 1807406

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

Research output: Contribution to journalArticlepeer-review

38 Scopus Citations

Abstract

The opportunity for enhanced functional properties in semiconductor solid solutions has attracted vast scientific interest for a variety of novel applications. However, the functional versatility originating from the additional degrees of freedom due to atomic composition and ordering comes along with new challenges in characterization and modeling. Developing predictive synthesis-structure-property relationships is prerequisite for effective materials design strategies. Here, a first-principles based model for property prediction in such complex semiconductor materials is presented. This framework incorporates nonequilibrium synthesis, dopants and defects, and the change of the electronic structure with composition and short range order. This approach is applied to ZnSnN2 (ZTN) which has attracted recent interest for photovoltaics. The unintentional oxygen incorporation and its correlation with the cation stoichiometry leads to the formation of a solid solution with dual sublattice mixing. A nonmonotonic doping behavior as a function of the composition is uncovered. The degenerate doping of near-stoichiometric ZTN, which is detrimental for potential applications, can be lowered into the 1017 cm-3 range in highly off-stoichiometric material, in quantitative agreement with experiments.
Original languageAmerican English
Number of pages8
JournalAdvanced Materials
Volume31
Issue number11
DOIs
StatePublished - 2019

NREL Publication Number

  • NREL/JA-5K00-73055

Keywords

  • computational materials design
  • defects
  • disorder
  • electronic structure
  • multinary material
  • nonequilibrium synthesis
  • semiconductor solid solution

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