Dresden 2017 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 79: Poster: New Materials
HL 79.26: Poster
Thursday, March 23, 2017, 15:00–19:00, P2-OG3
Role of interlayer coupling for the power factor of CuSbS2 and CuSbSe2 — •Najebah Alsaleh, Nirpendra Singh, and Udo Schwingenschlogl — King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia
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 the 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 characterised 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.