Computational investigation of novel Cs2BSbF6 (B = Ti, In): A promising material for optoelectronic and thermoelectric applications

Abstract

The physical and thermoelectric properties of the novel double perovskite material Cs₂BSbF₆ (B = Ti, In) in cubic face were computed using first-principles calculations for optoelectronic and thermoelectric applications. The calculated structural and mechanical parameters demonstrated the compounds stability. The calculated electronic band gap values for Cs₂TiSbF₆ and Cs₂InSbF₆ were 3.68 eV and 2.59 eV, respectively. Based on the optical property calculations, the absorption coefficient maxima for Cs₂TiSbF₆ and Cs₂InSbF₆ were found to be 5.2 eV and 4.3 eV, respectively. The strongest absorption peaks discovery in UV spectrum confirmed the compounds' practical suitability for optoelectronic applications. The BoltzTraP program was used to compute the thermoelectric properties, such as electrical and thermal conductivities, See-beck coefficients, and figures of merit, for temperature ranges ranging from 100 to 800K. The reported work is useful for the applications including thermoelectric energy conversion, transparent conducting materials, photovoltaic and optoelectronic devices.