Journal
MATERIALS RESEARCH EXPRESS
Volume 1, Issue 1, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/2053-1591/1/1/015708
Keywords
thermoelectrics; density functional theory; Boltzmann transport; CuI; Seebeck coefficient
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Funding
- Erasmus Mundus-EXPERTS III program
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Theoretical investigations of the thermoelectric properties of CuI have been carried out employing first-principles calculations followed by the calculations of transport coefficients based on Boltzmann transport theory. Among the three different phases of CuI, viz. zinc-blende, wurtzite and rock salt, the thermoelectric power factor is found to be the maximum for the rock salt phase. We have analysed the variations of Seebeck coefficients and thermoelectric power factors on the basis of calculated electronic structures near the valence band maxima of these phases.
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