High thermoelectric performance in cubic inorganic halide perovskite material AgCdX3 (X = F and Cl) from first principles

The need for high-performance thermoelectric materials is a hot topic under research to harvest the waste heat generated in the environment. In the present work, we have studied the inorganic halide perovskite AgCdX3 (X = F and Cl) in the cubic phase with the Pm − 3 m space group. We have explored the structural, electronic, elastic, and thermoelectric properties for both materials using first -principles calculations based on density functional theory. The thermoelectric transport coefficients have been calculated from band structure results with the aid of the BoltzTraP2 code based on the semiclassical Boltzmann theory under the constant relaxation time approximation. The deformation potential theory has been implemented to estimate the relaxation time for charge carriers. The Slack equation is solved to evaluate the contribution of lattice thermal conductivity. The results show that the AgCdCl3 has a high value of the figure of merit (ZT) in comparison to that of AgCdF3 at any temperature irrespective of the type of charge carriers. Our findings will provide a guide for the experimentalists to develop high-efficient thermoelectric materials.