New mixed ion-electron conductors ar desired to lower the operating temperature of solid oxide fuel cells. The O Frenkel energy and migration of O ions in rBa(Co/Fe)2O5.5 are studied for this purpose by density functional theory. We demonstrate that Fe substitution strongly affects the formation of defects and consequently the O migration.
Alsaleh, Najebah Mohammed Abdullah; Singh, Nirpendra; Schwingenschlögl, Udo(2017-01-08)[Poster]
The electronic and transport properties of bulk and monolayer CuSbS2 and CuSbSe2 are determined by using density functional theory and semiclassical Boltzmann transport theory, in order to investigate the role of interlayer coupling for the thermoelectric properties. The calculated band gaps of the bulk compounds are in agreement with experiments and significantly higher than those of the monolayers, which thus show lower Seebeck coefficients. Since also the electrical conductivity is lower, the monolayers are characterized by lower power factors. Therefore, interlayer coupling is found to be essential for the excellent thermoelectric response of CuSbS2 and CuSbSe2, even though it is weak.
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