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    Role of interlayer coupling for the power factor of CuSbS2 and CuSbSe2

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    Type
    Poster
    Authors
    Alsaleh, Najebah Mohammed Abdullah
    Singh, Nirpendra cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2017-01-08
    Permanent link to this record
    http://hdl.handle.net/10754/623369
    
    Metadata
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    Abstract
    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.
    Conference/Event name
    Winter Enrichment Program 2017 - Poster Competition
    Collections
    Posters; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS); Winter Enrichment Program 2017

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