Enhanced thermoelectric response of hole-doped La$_2$NiO$_{4+\delta}$ by ab initio calculations

TL;DR

This study uses ab initio calculations to predict enhanced thermoelectric properties in hole-doped La$_2$NiO$_{4+ ext{δ}}$, highlighting potential improvements through nanostructuring in thin films.

Contribution

It provides the first ab initio analysis of thermoelectric properties in hole-doped La$_2$NiO$_{4+ ext{δ}}$, identifying optimal doping levels for thermoelectric performance.

Findings

Large Seebeck coefficient predicted for parent compound

Increased electrical conductivity in hole-doped metallic phase

Optimal thermoelectric response around La$_2$NiO$_{4.05}$

Abstract

Thermoelectric properties of the system La$_2$NiO$_{4+\delta}$ have been studied ab initio. Large Seebeck coefficient values are predicted for the parent compound, and to some extent remain in the hole-doped metallic phase, accompanied of an increase in the conductivity. This system, due to its layered structure would be a suitable candidate for an improvement of its thermoelectric figure of merit by nanostructurization in thin films, that has already been shown to increase the electrical conductivity ($\sigma$). Our calculations show that in the region around La$_2$NiO$_{4.05}$ the system has a large thermopower at high temperatures and also a substantially increased $\sigma$. Films grown with this low-doping concentration will show an optimal relationship between thermopower and $\sigma$. This result is obtained for various exchange-correlation schemes (correlated, uncorrelated and parameter-free) that we use to analyze the electronic structure of the hole-doped compound.