Role of interlayer coupling for the power factor of CuSbS2 and CuSbSe2
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/621098
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AbstractThe 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.
CitationAlsaleh NM, Singh N, Schwingenschlögl U (2016) Role of interlayer coupling for the power factor ofCuSbS2andCuSbSe2. Physical Review B 94. Available: http://dx.doi.org/10.1103/PhysRevB.94.125440.
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PublisherAmerican Physical Society (APS)
JournalPhysical Review B