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 43.5: Vortrag

Freitag, 30. März 2012, 14:45–15:00, H 2032

Vibronic contribution to thermoelectric properties of Bi₂Te₃ and Bi₂Se₃ from first principles — •Martin Hölzer¹, Nicki F. Hinsche², Sergey Ostanin^1,2, and Arthur Ernst¹ — ¹Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, 06120 Halle/S. — ²Martin-Luther-Universität, Institut für Physik, Von-Seckendorff-Platz 1, 06120 Halle/S.

We present ab initio-studies of the vibronic properties of Bi₂Te₃ and Bi₂Se₃ in the harmonic approximation. In this work, we used a multi-code-approach, consisting of pseudopotential calculations and a multiple scattering Green function method to investigate the phonon frequencies, electron-phonon-coupling, and the resulting thermoelectric properties for these materials. The influence of spin-orbit interaction, which is very important for the correct description of the electronic properties of these systens, will also be discussed.