The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A3OX: A comparative first-principles study

Muhammad A. Sattar, Mehreen Javed, Maamar Benkraouda, Noureddine Amrane

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

We present a comparative study on the structural, electronic, elastic, and thermoelectric properties of the cubic inverse-perovskites A3OX (where A = Li, Na, K and X = Cl, Br, I) by density functional theory (DFT). The cohesive, formation, and elastic properties analysis indicates that all studied materials are chemically, thermodynamically, and mechanically stable. Electronic properties reveal that all the inverse A3OX perovskite are direct bandgap semiconductors except Li3OCl and Li3OBr with ionic nature which is confirmed by electron localization function (ELF) analysis. We have also calculated Debye temperature (ΘD) and Grüneisen parameter (γ) to determine the lattice thermal conductivity for all the A3OX materials. Furthermore, thermoelectric (TE) properties are explored by calculating the Seebeck coefficient (S), electronic thermal conductivity, power factor (PF), electrical conductivity (σ/τ), lattice thermal conductivity, and ZT value. Our investigated A3OX inverse-perovskites provide a fertile base that can improve the overall TE performance for TE applications and green energy production.

Original languageEnglish
Pages (from-to)4793-4810
Number of pages18
JournalInternational Journal of Energy Research
Volume45
Issue number3
DOIs
Publication statusPublished - Mar 10 2021

Keywords

  • antiperovskite
  • formation energy
  • mechanical properties
  • p-type semiconductors
  • phonon
  • structural properties
  • thermoelectric properties

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Nuclear Energy and Engineering
  • Fuel Technology
  • Energy Engineering and Power Technology

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