High-Entropy Alloy Screening for Halide Perovskites

Research output: Contribution to journalArticlepeer-review

Abstract

As the concept of high-entropy alloying (HEA) extends beyond metals, new materials screening methods are needed. Halide perovskites (HP) are a prime case study because greater stability is needed for photovoltaics applications, and there are 322 experimentally observed HP end-members, which leads to more than 10^57 potential alloys. We screen HEAHP by first calculating the configurational entropy of 10^6 equimolar alloys with experimentally observed end-members. To estimate enthalpy at low computational cost, we turn to the delta-lattice parameter approach, a well-known method for predicting III-V alloy miscibility. To generalize the approach for non-cubic crystals, we introduce the parameter of unit cell volume coefficient of variation (UCV), which does a good job of predicting the experimental HP miscibility data. We use plots of entropy stabilization versus UCV to screen promising alloys and identify 10^2 HEAHP of interest.
Original languageAmerican English
Number of pages33
JournalMaterials Horizons
DOIs
StatePublished - 2024

NREL Publication Number

  • NREL/JA-5K00-88466

Keywords

  • entropy
  • halide perovskite
  • high-entropy
  • high-entropy alloy
  • screening

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