TY - JOUR
T1 - The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A3OX
T2 - A comparative first-principles study
AU - Sattar, Muhammad A.
AU - Javed, Mehreen
AU - Benkraouda, Maamar
AU - Amrane, Noureddine
N1 - Funding Information:
This research was supported under the United Arab Emirates University Program for Advanced Research (UPAR) Grant (Number 31S360).
Funding Information:
This research was supported under the United Arab Emirates University Program for Advanced Research (UPAR) Grant (Number 31S360).
Publisher Copyright:
© 2020 John Wiley & Sons Ltd
PY - 2021/3/10
Y1 - 2021/3/10
N2 - 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.
AB - 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.
KW - antiperovskite
KW - formation energy
KW - mechanical properties
KW - p-type semiconductors
KW - phonon
KW - structural properties
KW - thermoelectric properties
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U2 - 10.1002/er.6098
DO - 10.1002/er.6098
M3 - Article
AN - SCOPUS:85096757210
SN - 0363-907X
VL - 45
SP - 4793
EP - 4810
JO - International Journal of Energy Research
JF - International Journal of Energy Research
IS - 3
ER -