Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances

Abstract

By combining first-principles simulations including an on-site Coulomb repulsion term and Boltzmann theory, we demonstrate how the interplay of quantum confinement and epitaxial strain allows to selectively design $n$- and $p$-type thermoelectric response in (LaNiO${}_3$)${}_3$/(LaAlO${}_3$)${}_1(001)$ superlattices. In particular, varying strain from $-4.9$ to $+2.9\%$ tunes the Ni orbital polarization at the interfaces from $-6$ to $+3\%$. This is caused by an electron redistribution among Ni $3d_{x^2-y^2}$- and $3d_{z^2}$-derived quantum well states which respond differently to strain. Owing to this charge transfer, the position of emerging cross-plane transport resonances can be tuned relative to the Fermi energy. Already for moderate values of $1.5$ and $2.8\%$ compressive strain, the cross-plane Seebeck coefficient reaches $\sim -60$ and $+100$ $\mu$V/K around room temperature, respectively. This provides a novel mechanism to tailor thermoelectric materials.

arXiv comment5 pages, 4 figures

References in corpus (32)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• BoltzTraP. A code for calculating band-structure dependent quantities
• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
• Dimensionality Control of Electronic Phase Transitions in Nickel-Oxide Superlattices
• Quantifying octahedral rotations in strained perovskite oxide films
• Physics of ultrathin films and heterostructures of rare earth nickelates
• Orbital reflectometry
• Thermoelectric efficiency at maximum power in low-dimensional systems
• Powerful and efficient energy harvester with resonant-tunneling quantum dots
• Quantum confinement of Mott electrons in ultrathin LaNiO3/LaAlO3 superlattice
• Orbital control of noncollinear magnetic order in nickelate heterostructures
• Strain and composition dependence of the orbital polarization in nickelate superlattices
• Orbital control in strained ultra-thin LaNiO${}_3$/LaAlO${}_3$ superlattices
• Chemical control of orbital polarization in artificially structured transition-metal oxides: La2NiXO6 (X=B, Al, Ga, In) from first principles
• Confinement-driven transitions between topological and Mott phases in (LaNiO3)${}_N$/(LaAlO3)${}_M$(111) superlattices
• Giant Oscillating Thermopower at Oxide Interfaces
• Confinement-induced metal-to-insulator transition in strained LaNiO${}_3$/LaAlO${}_3$ superlattices
• Design of $n$- and $p$-type oxide thermoelectrics in LaNiO${}_3$/SrTiO${}_3(001)$ superlattices exploiting interface polarity
• Quantitative determination of bond order and lattice distortions in nickel oxide heterostructures by resonant x-ray scattering
• Ordering and multiple phase transitions in ultra-thin nickelate superlattices
• First principles search for $n$-type oxide, nitride, and sulfide thermoelectrics
• N-Type Oxide Thermoelectrics Via Visual Search Strategies
• Doping-induced dimensional crossover and thermopower burst in Nb-doped SrTiO${}_3$ superlattices
• Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO${}_3$/LaAlO${}_3(001)$ superlattices
• Spincaloric properties of epitaxial Co${}_2$MnSi/MgO/Co${}_2$MnSi magnetic tunnel junctions
• First-principles Modelling of SrTiO3 based Oxides for Thermoelectric Applications
• Digital modulation of the nickel valence state in a cuprate-nickelate heterostructure
• Impact of strain-induced electronic topological transition on the thermoelectric properties of PtCoO${}_2$ and PdCoO${}_2$
• Interplay of growth mode and thermally induced spin accumulation in epitaxial Al/Co${}_2$TiSi/Al and Al/Co${}_2$TiGe/Al contacts
• Influence of quantum confinement and strain on orbital polarization of four-layer LaNiO${}_3$ superlattices: a DFT+DMFT study
• Effect of charge doping on the electronic structure, orbital polarization, and structural distortion in nickelate superlattice
• Atomic-scale detection of magnetic impurity interactions in bulk semiconductors

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• Modulation of the Octahedral Structure and Potential Superconductivity of La${}_3$Ni${}_2$O${}_7$ through Strain Engineering
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• 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