Journal article

Publication year: 2012

Journal: The European Physical Journal B

Volume number: 85

Issue number: 5

ISSN: 1434-6028

DOI Link: https://doi.org/10.1140/epjb/e2012-20503-y

Publisher: SpringerOpen

Abstract: 
We present an approach to calculate ballistic phonon transport that combines the atomistic Green's function (AGF) method with ab initio results. For the interatomic potential we use the harmonic approach. The equilibrium positions of the atoms and the interatomic force constants (ifcs) are calculated using the ABINIT program package [X. Gonze et al., Z. Kristallogr. 220, 558 (2005)], which is based on density functional theory. Therefore, the presented approach is parameter free. From the Green's function of the system we determine the density of states as well as the transmission function. The thermal conductance is obtained within the linear response regime. We apply this approach to bulk ZnO and bulk ZnS. Transmission functions for different transport directions for each material are presented. A comparison of the transmission function shows, that a ZnO/ZnS interface could be a promising phonon blocker. Adding such interfaces in ZnO or ZnS based thermoelectric devices could therefore increase the figure of merit.

Harvard Citation style: Bachmann, M., Czerner, M., Edalati-Boostan, S. and Heiliger, C. (2012) Ab initio calculations of phonon transport in ZnO and ZnS, The European Physical Journal B, 85(5), Article 146. https://doi.org/10.1140/epjb/e2012-20503-y

APA Citation style: Bachmann, M., Czerner, M., Edalati-Boostan, S., & Heiliger, C. (2012). Ab initio calculations of phonon transport in ZnO and ZnS. The European Physical Journal B. 85(5), Article 146. https://doi.org/10.1140/epjb/e2012-20503-y