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Efficient Thermoelectric Materials Using Nonmagnetic Double Perovskites with $D^0$/$d^6$ Band Filling by Arribi, Pablo Villar; García-Fernández, Pablo; Junquera, Javier; Pardo, Victor is a scholarly article available to read on EtoBox.

What is Efficient Thermoelectric Materials Using Nonmagnetic Double Perovskites with $D^0$/$d^6$ Band Filling about?

Efficient thermoelectric materials should present large Seebeck coefficient, high electrical conductivity and low thermal conductivity. An enhanced Seebeck coefficient can be obtained from materials where the Fermi level can be aligned with a large and narrow peak of the density of states, particularly when a substantial band valley degeneracy occurs. A high electrical conductivity comes as a consequence of large conductive hopping paths between the atoms of the material. Both physical quantities can be decoupled and optimized independently if their origins can be ascribed to different sets of bands. Based on these assumptions, double perovskites A$_2$BB'O$_6$ with $d^0/d^6$ filling for the B and B' metal cations, respectively, have been considered. They provide a desirable band structure with degenerate B-$t_{2g}$ / B'-$e_g$ bands above the Fermi level together with a low thermal conductivity. We have carried out first-principles simulations for various of these nonmagnetic double perovskites and showed that all of them present a large Seebeck coefficient (consequence of the localized and empty $t_{2g}$ states of the B-cation), and large electrical conductivity due to the more spr

Author

Arribi, Pablo Villar; García-Fernández, Pablo; Junquera, Javier; Pardo, Victor

Published

2016

Language

EN