Publicaties
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Fundamentals of low-resistive 2D-semiconductor metal contacts: an ab-initio NEGF study KU Leuven
Metal contacts form one of the main limitations for the introduction of 2D materials in next-generation scaled devices. Through ab-initio simulation techniques, we shed light on the fundamental physics and screen several 2D and 3D top and side contacts metals. Our findings highlight that a low semiconducting-metal contact resistance can be achieved. By selecting an appropriate 2D metal, we demonstrate both ohmic or small Schottky barrier top and ...
The Impact of Electron Phonon Scattering, Finite Size and Lateral Electric Field on Transport Properties of Topological Insulators: A First Principles Quantum Transport Study KU Leuven
We study, using non-equilibrium Green's function simulations combined with first-principles density functional theory, the edge-state transport in two-dimensional topological insulators. We explore the impact of electron-phonon coupling on carrier transport through the protected states of two widely known topological insulators with different bulk gaps, namely stanene and bismuthene. We observe that the transport in a topological insulator with ...
Interaction of graphene with Au n clusters: a first-principles study KU Leuven
The interaction between Aun(n= 1-6) clusters and graphene is studied using first-principles simulations, based on density functional theory. The computed binding energy between Aunand graphene depends on the number of atoms in the cluster and lies between -0.6 eV and -1.7 eV, suggesting (weak) chemisorption of the clusters on graphene, rather than physisorption. Overall, the electronic properties, spin-orbit interaction and spin texture, as well ...