Abstract
In present article, the electronic, optical, mechanical, and thermoelectric characteristics of Cs2XAu(Br/I)6, where X = Y, Sc are addressed comprehensively. The Born stability criteria ensure the mechanical stability, whereas the structural, thermodynamic, and lattice stabilities are calculated from tolerance factor, formation energy, and phonons dispersion band structures. The ductility, hardness, lattice thermal conductivity, melting, and Debye temperatures are discussed in terms of elastic constants. The direct band gaps 1.90/1.35 eV Cs2ScAu(Br/I)6, and 2.23/1.74 eV for Cs2YAu(Br/I)6 fall the absorption of light energy in visible to near ultraviolet regions. The Cs2ScAuI6 has ideal band gap (1.35 eV) for solar cells because broad absorption band in visible region. Finally, thermoelectric behavior has been studied by Seebeck coefficient, electrical conductivity, power factor, and thermal conductivity in the temperature range 200 K–600 K. The highest figure of merit (1.0 at 300 K) for Cs2YAuBr6 increases demand for thermoelectric generators.
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