Abstract
Here, the thermoelectric (TE) properties of Na0.74Co1−xNbxO2 (x=0.05,0.10) compounds are investigated experimentally and computationally. The experimental measurements are conducted in 300−620 K. Positive sign of Seebeck coefficient for both the compounds indicates the dominating p-type character. The maximum experimental values of ZT are observed as ∼ 0.12 and ∼ 0.19 at 620 K for x=0.05 and x=0.10, respectively. The experimental transport properties of these compounds are understood by employing spin-polarized GGA+U (= 4 eV) electronic structure calculations on x=0.0625 compound. On the basis of best experimental and computational matching of transport properties, we have estimated ZT till 1200 K computationally. The highest calculated values of ZT are ∼ 1.36 and ∼ 1.22 at 1200 K for x=0.05 and x=0.10, respectively. The optimum value of efficiency for x=0.05 is calculated as ∼ 6.4%, whereas it reaches ∼ 7.5% for x=0.10.
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