# Design of $n$- and $p$-type oxide thermoelectrics in LaNiO$_3$/SrTiO$_3(001)$ superlattices exploiting interface polarity

## TL;DR

This study uses density functional theory to explore LaNiO$_3$/SrTiO$_3$ superlattices, revealing how interface polarity influences their structural, electronic, and thermoelectric properties, and proposing their potential for oxide thermoelectric generators.

## Contribution

It demonstrates the impact of interface polarity on the electronic structure and thermoelectric performance of LaNiO$_3$/SrTiO$_3$ superlattices, highlighting their potential for thermoelectric applications.

## Key findings

- Large Seebeck coefficient of 135 μV/K in p-type superlattice
- High figure of merit of 0.35 at room temperature
- Opposite Seebeck signs for n- and p-type interfaces

## Abstract

We investigate the structural, electronic, transport, and thermoelectric properties of LaNiO$_3$/SrTiO$_3(001)$ superlattices containing either exclusively $n$- or $p$-type interfaces or coupled interfaces of opposite polarity by using density functional theory calculations with an on-site Coulomb repulsion term. The results show that significant octahedral tilts are induced in the SrTiO$_3$ part of the superlattice. Moreover, the La-Sr distances and Ni-O out-of-plane bond lengths at the interfaces exhibit a distinct variation by about $7\,\%$ with the sign of the electrostatic doping. In contrast to the much studied LaAlO$_3$/SrTiO$_3$ system, the charge mismatch at the interfaces is exclusively accommodated within the LaNiO$_3$ layers, whereas the interface polarity leads to a band offset and to the formation of an electric field within the coupled superlattice. Features of the electronic structure indicate an orbital-selective quantization of quantum well states. The potential- and confinement-induced multiband splitting results in complex cylindrical Fermi surfaces with a tendency towards nesting that depends on the interface polarity. The analysis of the thermoelectric response reveals a particularly large positive Seebeck coefficient ($135~\mu$V/K) and a high figure of merit ($0.35$) for room-temperature cross-plane transport in the $p$-type superlattice that is attributed to the participation of the SrTiO$_3$ valence band. Superlattices with either $n$- or $p$-type interfaces show cross-plane Seebeck coefficients of opposite sign and thus emerge as a platform to construct an oxide-based thermoelectric generator with structurally and electronically compatible $n$- and $p$-type oxide thermoelectrics.