Berlin 2012 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 43: Thermoelectric materials V: Bulk materials (Focused session – Organizers: Meyer, Heiliger)

DS 43.4: Vortrag

Freitag, 30. März 2012, 14:30–14:45, H 2032

Quantum Chemical Investigation of Filled Skutterudites as Thermoelectric Materials — Lukas Hammerschmidt and •Beate Paulus — Institut für Chemie und Biochemie, FU Berlin, Takustr. 3, 14195 Berlin

In the last few years Skutterudites attracted much interest as promising thermoelectric materials [1]. Thermoelectrics directly transform thermal energy into electric energy due to the so called “Seebeck-effect”. An enhanced thermoelectric figure of merit ZT is achieved by filling the icosahedral voids of the Skutterudite crystal structure by e.g. lanthanides, actinides, alkaline (earth) metals and other electropositive elements. In our study we apply plane-wave DFT methods implemented in the VASP program package [2] for the In, Ga and Tl doped CoSb₃ Skutterudites and study systematically the effects of the doping concentration on density of states (DOS), charges, energies and lattice constants.
[1] B. C. Sales, D. Mandrus, R. K. Williams Science 272 (1996) 1325. [2] J. Hafner, J. Comput. Chem. 29 (2008) 2044; G. Kresse, J. Hafner, J. Phys. Condens. Matter 6 (1994) 8245.