First-principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX3 (X = F, Cl, and Br) perovskites

We have performed a first-principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric (TE) properties of RbSnX3 (X = F, Cl, and Br) perovskites. The study is performed using the full potential linearized augmented plane wave method via Wien2k code under different exchange-correlation potentials. The considered materials exhibit structural stability in the cubic phase (Pm-3m symmetry) with semiconducting nature in all exchange potentials. Further, analysis of elastic constants in this cubic phase reveals mechanical stability. RbSnF3 is found to be stiffer than the other considered perovskites. In their thermodynamic picture, perovskites display sound thermodynamic nature for heat capacity, Debye temperature, Gruneisen constant, entropy, and thermal expansion coefficient under the temperature of 0 to 1200 K and pressure of 0 to 50 GPa. Furthermore, TE performance has been analyzed by estimating the thermopower and figure of merit (temperature range 50-1200 K). The predicted values of the figure of merit for RbSnCl3 and RbSnBr3 are 0.62 and 0.60 at 1200 K, respectively, suggesting materials' application in TE and mechanical devices.

Automated summary

We have conducted a comprehensive study on the properties of RbSnX3 perovskites, including their structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties. The study reveals the structural stability and semiconducting nature of these materials under different exchange-correlation potentials. Analysis of elastic constants shows their mechanical stability. In terms of thermodynamics, these perovskites exhibit sound thermodynamic nature within a certain temperature and pressure range. By analyzing the thermoelectric performance, it is found that these materials demonstrate promising thermoelectric properties at specific temperatures, making them suitable for thermoelectric and mechanical devices.