Thermal transport in van der Waals Solids and Inorganic Clathrates from first-principles calculations
Doctoral thesis, 2018
In this thesis, the thermal conductivity in two classes of materials of current and future technological importance has been investigated using electronic structure calculations (density functional theory) in combination with methods from statistical physics (Boltzmann transport theory). The first two papers included in this thesis deal with van-der-Waals solids, layered materials that are currently attracting tremendous attention in the scientific community due to their exciting combination of electrical, optical, and thermal properties. In this context, the present thesis provides predictions and a detailed analysis of the lattice thermal conductivity in Mo and W-based transition metal dichalcogenides. Furthermore, a model is developed to explain the extreme structure sensitivity of the conductivity and calculations are presented that elucidate chemical trends and establish bounds.
The third and fourth paper deal with clathrates, inclusion compounds that have been found to exhibit a combination of transport properties that are very well suited for thermoelectric applications. These materials exhibit extremely small thermal conductivities. The present thesis provides an in-depth analysis of the lattice dynamics of these materials, with a special focus on the thermal conductivity and the so-called phonon-glass behavior.
The present thesis provides a stepping stone for future investigations of transport processes in van-der-Waals solids and clathrates, which eventually should lead to the development of devices with higher energy efficiency and better materials for energy extraction technologies.
phonons
Boltzmann transport theory
layered compounds
thermal conductivity
van der Waals solids
clathrates
electronic structure calculations
Author
Daniel Lindroth
Chalmers, Physics, Materials and Surface Theory
Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids
Chemistry of Materials,;Vol. 27(2015)p. 5511-5518
Journal article
Thermal transport in van der Waals solids from first-principles calculations
Physical Review B: covering condensed matter and materials physics,;Vol. 94(2016)
Journal article
Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties
Chemistry of Materials,;Vol. 28(2016)p. 6877-6885
Journal article
Lindroth, D. ,Fransson, E., Eriksson, F., Brorsson, J., Palmqvist, A., Erhart, P., Electronic and lattice thermal conductivity in intermetallic clathrates: A first principles perspective
Subject Categories
Other Engineering and Technologies not elsewhere specified
Other Materials Engineering
Condensed Matter Physics
ISBN
978-91-7597-749-2
Doktorsavhandlingar vid Chalmers tekniska högskola. Ny serie: 4430
Publisher
Chalmers
PJ-salen, Fysik Origo
Opponent: Prof. Ole Martin Løvvik, Department of physics, University of Oslo, Norway