Year: 2014
Type: article
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 d(3z(2)-r(2)) 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.
Source: Scientific Reports
DOI: 10.1038/srep04390
Authors: Y. Saeed, N. Singh, U. Schwingenschlögl
Institution: King Abdullah University of Science and Technology
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,690
OpenAlex ID: W2039006596