Abstract
First principles calculations were performed to investigate the structural, electronic, elastic, optical and thermoelectric properties of Ruddlesden-Popper (RP) Ba2MO4 (M = Sn, Pb) compounds in the tetragonal structure using the full potential linearized augmented plane wave method. The main results are found as follows: (1) the two compounds are semiconductors having indirect band gaps, our results are in agreement with the available experimental and theoretical data. (2) The elastic constants Cij indicate that the tetragonal phase is mechanically stable. (3) The real and imaginary parts of dielectric function for the tetragonal phases for both compounds demonstrate an optical band gap similar to the electronic one and a substantial absorption in the ultraviolet region of the spectrum in elevated energy level. (4) Thermoelectric properties are reported as a function of temperature ensuring a beneficial trend of these materials in energy storage applications.
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