Role of interlayer coupling for the power factor ofCuSbS2andCuSbSe2 | Zendy

Mohd Alsaleh | Zendy; Nirpendra Singh | Zendy; Udo Schwingenschlögl | Zendy

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Role of interlayer coupling for the power factor ofCuSbS2andCuSbSe2

Author(s) -

Mohd Alsaleh,

Nirpendra Singh,

Udo Schwingenschlögl

Publication year - 2016

Publication title -

physical review. b./physical review. b

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.78

H-Index - 465

eISSN - 2469-9969

pISSN - 2469-9950

DOI - 10.1103/physrevb.94.125440

Subject(s) - seebeck coefficient , semiclassical physics , coupling (piping) , thermoelectric effect , condensed matter physics , materials science , monolayer , order (exchange) , boltzmann constant , electrical resistivity and conductivity , physics , thermodynamics , nanotechnology , quantum mechanics , quantum , metallurgy , finance , economics

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

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