First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of <scp> RbSnX <sub>3</sub> </scp> (X = F, Cl, and Br) perovskites
Preeti Kumari, Ramesh Sharma, Umesh Kumar Lilhore, R. Khenata, Vipul Srivastava
Abstract
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, Grüneisen 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.