Berlin 2018 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 58: 2D materials beyond graphene: TMDCs, silicene and relatives II
O 58.5: Vortrag
Mittwoch, 14. März 2018, 11:30–11:45, MA 043
Thermal transport in 2D transition metal dichalcogenides within the relaxon picture — •Michele Simoncelli1, Andrea Cepellotti2,3, and Nicola Marzari1 — 1Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, CH-1015 Lausanne, Switzerland. — 2Department of Physics, University of California at Berkeley, California 94720, USA — 3Materials Science Division, Lawrence Berkeley National Laboratory, California 94720, USA
In electronics, the contemporary quest for device miniaturization has stimulated the search for 2D semiconducting materials with direct band-gap and favorable mechanical properties. Moreover, electronic devices are subject to Joule heating, which can result in a temperature increase up to values that cause chip damages or even melting. It is therefore desirable to find materials featuring a high thermal conductivity to ease the heat removal. In this study we focus on the thermal transport in 2D transition metal dichalcogenides (TMDCs), which are promising materials for their electronic and mechanical properties.
It has been shown recently [Cepellotti and Marzari, PRX, 2016] that the microscopic mechanism underlying heat conduction in crystals can be explained in terms of a gas of collective phonon excitations, called relaxons and defined as the eigenvectors of the scattering matrix appearing in the phonon Boltzmann equation. We used this theoretical framework to predict the thermal properties of the TMDCs of type MX2, where M=Mo, W and X=S, Se, Te.