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Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF 3 (M = Rb, Cs) materials for renewable energy
Author(s) -
Ullah Rehan,
Reshak Ali H.,
Ali Malak Azmat,
Khan Afzal,
Murtaza Ghulam,
ALAnazy Murefahmana,
Althib Hind,
Flemban Tahani H.
Publication year - 2021
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.6408
Subject(s) - thermoelectric effect , materials science , debye model , anisotropy , thermal conductivity , bulk modulus , thermodynamics , thermoelectric materials , figure of merit , atmospheric temperature range , condensed matter physics , composite material , physics , optoelectronics , optics
Summary Pressure‐dependent elasto‐mechanical, thermoelectric and thermodynamic properties of two direct band gap halide perovskites MYbF 3 (M = Rb, Cs) have been investigated using density functional theory calculations. These calculations were carried out within Wein2k simulation code aided by generalized gradient approximation, Charpin method, BoltzTrap package and quasi‐harmonic Debye model. The computed elastic constants (C 11 , C 12 and C 44 ) are all positive and follow the mechanical stability criteria within the applied pressure range (0‐15 GPa). The obtained mechanical properties show that both the compounds are stiffer and oppose changes in the shape and volume up to a great extent. Moreover, MYbF 3 compounds are ductile and bonded with central forces whereas exhibiting unique properties in different crystallographic positions as shown by Zener anisotropic factor values. Thermoelectric parameters in the temperature range 200 to 800 K suggest these compounds for commercial thermoelectric device engineering due to low thermal conductivity, high electronic conductivity and moderate values of the figure of merit. The overall effect of thermodynamic parameters shows these compounds can withstand high temperature and pressure. The calculations specified these materials ideal for renewable energy generation.