First principles search for $n$-type oxide, nitride, and sulfide thermoelectrics

Abstract

Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use high-throughput first principles calculations to screen transition metal oxides, nitrides, and sulfides for candidate materials with high power factors and low thermal conductivity. We find a variety of promising materials, and we investigate these materials in detail in order to understand the mechanisms that cause them to have high power factors. These materials all combine a high density of states near the Fermi level with dispersive bands, reducing the trade-off between the Seebeck coefficient and the electrical conductivity, but they do so for several different reasons. In addition, our calculations indicate that many of our candidate materials have low thermal conductivity.

12 pages, plus 10 pages supplementary materials

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Cited by in corpus (13)

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• Designing High-Tc Superconductors with BCS-inspired Screening, Density Functional Theory and Deep-learning
• Data-driven Discovery of 3D and 2D Thermoelectric Materials
• Spin-orbital coupling effect on power factor in semiconducting transition-metal dichalcogenide monolayers
• Combining the AFLOW GIBBS and Elastic Libraries for efficiently and robustly screening thermo-mechanical properties of solids
• High-throughput first principles search for new ferroelectrics
• Design of $n$- and $p$-type oxide thermoelectrics in LaNiO${}_3$/SrTiO${}_3(001)$ superlattices exploiting interface polarity
• Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO${}_3$/LaAlO${}_3(001)$ superlattices
• Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances
• Remarkable thermoelectric performance in BaPdS${}_2$ via pudding-mold band structure and ultralow lattice thermal conductivity
• DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material
• Ultra-low lattice thermal conductivity in Cs2BiAgX6 (X=Cl, Br): Potential thermoelectric materials