Efficient thermoelectricity in Sr2Nb2O7 with energy-dependent relaxation times

Abstract

We evaluate theoretically the thermoelectric efficiency of the layered perovskite Sr$_2$Nb$_2$O$_7$ via calculations of the electronic structure and transport coefficients within density-functional theory and Bloch-Boltzmann relaxation-time transport theory. The predicted figure-of-merit tensor $ZT$, computed with energy-, chemical potential- and temperature-dependent relaxation times, has one component increasing monotonically from around 0.4 at room temperature to 2.4 at 1250 K at an optimal carrier density around 2$\times$10$^{20}$ cm$^{-3}$, while the other components are small. The Seebeck coefficient is about 250 to 300 $\mu$V/K at optimal doping, and reaches 800 $\mu$V/K at lower doping. We provide a {\tt python} code implementing various approximations to the energy-dependent relaxation time transport, which can be used to address different systems with an appropriate choice of material parameters.