Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO${}_3$/LaAlO${}_3(001)$ superlattices

Abstract

By combining ab initio simulations including an on-site Coulomb repulsion term and Boltzmann theory, we explore the thermoelectric properties of (LaNiO${}_3$)${}_n$/(LaAlO${}_3$)${}_n$(001) superlattices ($n=1,3$) and identify a strong dependence on confinement, spacer thickness, and epitaxial strain. While the system with $n=3$ shows modest values of the Seebeck coefficient and power factor, the simultaneous reduction of the LaNiO${}_3$ region and the LaAlO${}_3$ spacer thickness to single layers results in a strong enhancement, in particular of the in-plane values. This effect can be further tuned by using epitaxial strain as control parameter: Under tensile strain corresponding to the lateral lattice constant of SrTiO${}_3$ we predict in- and cross-plane Seebeck coefficients of $\pm 600$ $\mu$V/K and an in-plane power factor of $11$ $\mu$W/K${}^2$cm for an estimated relaxation time of $\tau =4$ fs around room temperature. These values are comparable to some of the best performing oxide systems such as La-doped SrTiO${}_3$ or layered cobaltates and are associated with the opening of a small gap ($0.29$ eV) induced by the concomitant effect of octahedral tilting and Ni-site disproportionation. This establishes oxide superlattices at the verge of a metal-to-insulator transition driven by confinement and strain as promising candidates for thermoelectric materials.

arXiv comment8 pages, 7 figures; corrected typos

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• Fundamental difference in the electronic reconstruction of infinite-layer vs. perovskite neodymium nickelate films on SrTiO${}_3$(001)
• Optical properties and electronic correlations in La${}_3$Ni${}_2$O${}_7$ bilayer nickelates under high pressure
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances
• Competition of defect ordering and site disproportionation in strained LaCoO${}_3$ on SrTiO${}_3$(001)
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• Nature of the magnetic coupling in infinite-layer nickelates versus cuprates
• Chern insulating phases and thermoelectric properties of EuO/MgO(001) superlattices
• Rashba spin-orbit coupling in infinite-layer nickelate films on SrTiO3(001) and KTaO3(001)
• Coupling of electronic and structural degrees of freedom in vanadate superlattices
• Fermi surface reconstruction and enhanced spin fluctuations in strained La${}_3$Ni${}_2$O${}_7$ on LaAlO${}_3$(001) and SrTiO${}_3$(001)
• Electronic reconstruction and interface engineering of emergent spin fluctuations in compressively strained La${}_3$Ni${}_2$O${}_7$ on SrLaAlO${}_4$(001)
• Active learning and element embedding approach in neural networks for infinite-layer versus perovskite oxides
• Modulation of Semiconductor Superlattice Thermopower Through Symmetry and Strain