Department of Physics
Division of Materials and Surface Theory
Phone: +46 31 772 3669
Office: Origo building, room 7111
Electronic and atomic scale modeling of optical and transport properties of materials, including in particular transition metal dichalcogenides and related van der Waals heterostructures.
Electronic structure methods based on density functional theory and beyond; atomic scale simulations including molecular dynamics and Monte Carlo simulations; Boltzmann transport theory; atomic scale model development including cluster and force constant expansions; software development.
Focus of future research:
- Impact of electron-phonon coupling on electronic and thermal transport in TMDs and heterostructures derived thereof
- Impact of defects on transport
- Plasmon formation in heterostructures involving 2D materials and hot electron generation
Highlights of previous research:
Model for ultralow thermal conductivity in disordered TMDs
P. Erhart, P. Hyldgaard, and D. O. Lindrot
"Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids",
Chemistry of Materials 27, 5511 (2015)
Picture showing: Model for thermal conductivity reductrion accounts for effects of defects and out-of-plane expansion.
Ab-initio prediction of thermal conductivity in TMDs
D. O. Lindroth and P. Erhart
"Thermal transport in van der Waals solids from first-principles calculations"
Physical Review B 94, 115205 (2016)
Picture showing: Predicted thermal condctivity in TMDs; later confirmed by experiment.