期刊
MATERIALS RESEARCH EXPRESS
卷 1, 期 1, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/2053-1591/1/1/015708
关键词
thermoelectrics; density functional theory; Boltzmann transport; CuI; Seebeck coefficient
资金
- Erasmus Mundus-EXPERTS III program
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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