The first-principle study of mechanical, optical and thermoelectric properties of SnZrO3 and SnHfO3 for renewable energy applications

The electronic, optical and thermoelectric properties of SnZrO3 and SnHfO3 for renewable energy applications have been studied within the framework of density functional and Boltzmann transport theories. The structural, thermodynamic and mechanical stability in the cubic phase has been confirmed by tolerance factor, formation energy and Born mechanical stability criteria. The ductile strength has been checked by Poisson and Pugh's ratios critical limits. The optical properties have been elucidated by dispersion, absorption, reflection, optical conductivity and loss factor per unit length. The thermoelectric performance has been explored by the Wiedemann-Franz law, Seebeck coefficient and power factor by classical theory based BoltzTrap code.