# Dresden 2014 – wissenschaftliches Programm

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# HL: Fachverband Halbleiterphysik

## HL 27: Frontiers of electronic structure theory - Non-equilibrium phenomena at the nano-scale II (organized by O)

### HL 27.2: Vortrag

### Montag, 31. März 2014, 16:30–16:45, TRE Ma

**First principles study of thermal conductivity cross-over in nano-structured Zinc-Chalcogenides** — •Ankita Katre^{1}, Atsushi Togo^{2}, Ralf Drautz^{1}, and Georg K. H. Madsen^{1} — ^{1}ICAMS, Ruhr-Universität Bochum, 44801 Bochum, Germany — ^{2}ESISM, Kyoto University, Sakyo, Kyoto 606-8501, Japan

Nano-structured Zinc-Chalcogenides are interesting for thermoelectric applications due to their low thermal conductivity.[1] A simple model study has reported how the thermal conductivity of ZnS, ZnSe and ZnTe can potentially show a cross-over as a function of the maximal mean free path of the phonons.[2] We have applied the Boltzmann transport equation in the relaxation time approximation to verify this. We find that thermal conductivity of ZnS crosses ZnSe and ZnTe and explain this in terms of the different contributions of phonon modes in these materials. Furthermore, the cross-over is found to be strongly influenced by isotope scattering. The calculated thermal conductivity is found to be strongly dependent on the volume and we explain the observed differences between LDA and GGA calculations. We compare further calculated thermal properties, such as the thermal expansion coefficient, to experiment to validate our approach.

[1] L.Zhen, S.Qiao, D.Y.Xiang, H.Z.Zhong, and Q.L.Gao, J. Mater. Chem. 22, 22821 (2012). [2] N.Mingo and D.Broido, Phys. Rev. Lett. 93, 246106 (2004).