We evaluate theoretically the thermoelectric efficiency of the layered perovskite Sr2Nb2O7 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 2×1020 cm−3, while the other components are small. The Seebeck coefficient is about 250 to 300 μV/K at optimal doping, and reaches 800 μV/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.
@article{arxiv.2111.13871,
title = {Efficient thermoelectricity in Sr$_2$Nb$_2$O$_7$ with energy-dependent relaxation times},
author = {Giulio Casu and Andrea Bosin and Vincenzo Fiorentini},
journal= {arXiv preprint arXiv:2111.13871},
year = {2021}
}