High-entropy alloy screening for halide perovskites.

Area of Science:

• Materials Science
• Solid-State Chemistry
• Computational Materials Science

Background:

• High-entropy alloying (HEA) is expanding beyond metallic systems.
• Halide perovskites (HP) require enhanced stability for photovoltaic applications.
• The vast number of potential HP alloys necessitates efficient screening methods.

Purpose of the Study:

• To develop and apply new computational methods for screening high-entropy halide perovskites (HEAHP).
• To identify stable HEAHP compositions for potential use in photovoltaics.

Main Methods:

• Calculation of configurational entropy for a large set of equimolar HP alloys.
• Adaptation of the delta-lattice parameter approach using the unit cell volume coefficient of variation (UCV) to estimate enthalpy.
• Screening of alloys based on entropy stabilization versus UCV.

Main Results:

• Successfully screened over 10^6 equimolar HP alloys.
• Introduced UCV as a reliable parameter for predicting HP miscibility in non-cubic crystals.
• Identified approximately 10^2 promising HEAHP candidates.

Conclusions:

• The developed computational approach is effective for screening complex HEAHP.
• The identified HEAHP candidates show potential for improved stability in photovoltaic devices.
• This work paves the way for accelerated discovery of novel functional materials.