Superior thermoelectric response in the 3R phases of hydrated NaxRhO2

Abstract
Density functional theory is used to investigate the thermoelectric properties of the 3R phases of NaxRhO2 for different Na vacancy configurations and concentrations. As compared to the analogous 2H phases, the modified stacking of the atomic layers in the 3R phases reduces the interlayer coupling. As a consequence, the 3R phases are found to be superior in the technologically relevant temperature range. The Rh d3z2-r2 orbitals still govern the valence band maxima and therefore determine the transport properties. A high figure of merit of 0.35 is achieved in hydrated Na0.83RhO2 at 580 K by water intercalation, which is 34% higher than in the non-hydrated phase.

Citation
Saeed Y, Singh N, Schwingenschlögl U (2014) Superior thermoelectric response in the 3R phases of hydrated NaxRhO2. Sci Rep 4. doi:10.1038/srep04390.

Publisher
Springer Nature

Journal
Scientific Reports

DOI
10.1038/srep04390

PubMed ID
24633155

PubMed Central ID
PMC3955903

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