Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session A60: Computational Design, Understanding and Discovery of Novel Materials I
8:00 AM–11:00 AM,
Monday, March 4, 2024
Room: 207AB
Sponsoring
Units:
DCOMP DMP DCMP
Chair: Dhruv Raturi, Iowa State University; Eric Jankowski, Boise State University
Abstract: A60.00011 : Thermodynamic and Electronic Properties of Semiconducting High-Entropy Halide Perovskites Materials through First-Principles Calculations*
10:48 AM–11:00 AM
Presenter:
Zekun Wu
(University of Michigan)
Authors:
Zekun Wu
(University of Michigan)
Yuxuan Wang
(University of Michigan)
Emmanouil Kioupakis
(University of Michigan)
In this work, we employ density functional theory (DFT) calculations to investigate the formation enthalpy and electronic band structure of high-entropy halide perovskites designed on the cubic vacancy-ordered double-perovskite structure Cs2MCl6 (M=Zr4+, Sn4+, Te4+, Hf4+, Re4+, Os4+, Ir4+ or Pt4+). Our goal is to provide atomistic understanding of their electronic properties and thermodynamic stability. We analyzed the eight constituent compounds, unveiling the fundamental physical mechanisms governing transport properties which further help understand the behavior of the high-entropy phases. We assessed the thermodynamic stability of the high-entropy phases by comparing the enthalpy and entropy of mixing to their constituent phases. By leveraging high-throughput calculations and interpolation calculations, our study maps the properties of the high-entropy phases across a broad composition range. Our multidisciplinary approach provide accurate insights into high-entropy perovskites that can be synthesized at low temperatures, with the potential to advance clean and affordable energy technologies.
*This works is supported by National Science Foundation Award #2114424. Computational resources are from Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (ACCESS).
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