Berlin 2012 – scientific programme
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DS: Fachverband Dünne Schichten
DS 43: Thermoelectric materials V: Bulk materials (Focused session – Organizers: Meyer, Heiliger)
DS 43.4: Talk
Friday, March 30, 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.