Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites ANaIO (A = Ca, Sr) for renewable energy applications.

Over the past decade, perovskites have received considerable attention because of their record power conversion efficiency (25.7%) in solar cells. These materials have also received recent research interest in thermoelectrics, most likely due to their high carrier mobility, large power factor, and ultralow thermal conductivity.

Structural, electronic, magnetic and thermoelectric properties of Tl NbX (X = Cl, Br) variant perovskites calculated via density functional theory.

This article presents detailed structural, electronic, magnetic, and thermoelectric properties of two experimentally existing isostructural variant perovskite compounds Tl NbX (X = Cl, Br) with the help of first principles calculations. As per requirement of stability in the device applications, the structural and thermodynamic stabilities were, respectively verified by tolerance factor and negative formation energies. The structural parameters in ferromagnetic phase were calculated and found in close agreement with the available experimental results.