Study of the structural, electronic, mechanical, electro-thermal and optical properties of double perovskite structures Cs2SbAgX6, (X = I, Br, or Cl)

Abstract

In the double perovskites structures, Cs2SbAgX6, X is I, Br, or Cl, the structural, electronic, thermodynamic, thermoelectric and optical, properties have been investigated by using the density functional theory (DFT) correction method. The XRD structural study exhibits that the double perovskite structures are stable in the cubic phase structures. Elastic parameters reveal all structures to be very hard and ductile in nature. The energy band profiles display indirect band-gap of semiconductor behavior for the structures Cs2SbAgX6; X is Cl or Br, while exhibiting metallic behavior of the structure Cs2SbAgI6. The thermoelectric transport properties were verified in the temperature range (5–1000) K, which includes electrical conductivity, thermal conductivity, Seebeck coefficients, and the figure of merit, ZT, for Cs2SbAgX6 structures. These structures exhibit high thermal conductivity with good Seebeck coefficients at room temperature. The semiconducting structure, Cs2SbAgBr6, has appropriate band gaps and best Seebeck coefficients; therefore, it has the best values of ZT reached 0.000 16 at 1000 K, which means the suitable structure for employment in thermoelectric and spintronic devices applications. The optical properties of these structures exhibit that the absorption effective region at the Visible-Ultraviolet region, therefore these materials are suitable in the applications of solar cells and optoelectronic devices.